Structural Complex
Chemical ID: A1C4L
IUPAC Name: N-benzyl-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-2-[4-(1H-pyrrol-1-yl)phenyl]acetamide
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(Cc1ccc(-n2cccc2)cc1)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChI: InChI=1S/C23H24N2O3S/c26-23(16-19-8-10-21(11-9-19)24-13-4-5-14-24)25(17-20-6-2-1-3-7-20)22-12-15-29(27,28)18-22/h1-11,13-14,22H,12,15-18H2/t22-/m1/s1
InChI Key: BPARLPCOKXFMCX-JOCHJYFZSA-N
Physiochemical Descriptor:
Formula: C23 H24 N2 O3 S
Molecular weight: 408.513
Hydrogen Bond Acceptor: 4
Hydrogen Bond Donor: 0
Rotatable Bonds: 6
Heavy Atoms: 29
Systematic name
Program Version Descriptor
ACDLabs 14.52 N-benzyl-N-[(3R)-1,1-dioxo-1lambda~6~-thiolan-3-yl]-2-[4-(1H-pyrrol-1-yl)phenyl]acetamide
OpenEye OEToolkits 3.1.0.0 ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-~{N}-(phenylmethyl)-2-(4-pyrrol-1-ylphenyl)ethanamide
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 14.52 O=S1(=O)CCC(C1)N(Cc1ccccc1)C(=O)Cc1ccc(cc1)n1cccc1
InChI InChI 1.06 InChI=1S/C23H24N2O3S/c26-23(16-19-8-10-21(11-9-19)24-13-4-5-14-24)25(17-20-6-2-1-3-7-20)22-12-15-29(27,28)18-22/h1-11,13-14,22H,12,15-18H2/t22-/m1/s1
InChIKey InChI 1.06 BPARLPCOKXFMCX-JOCHJYFZSA-N
SMILES_CANONICAL CACTVS 3.385 O=C(Cc1ccc(cc1)n2cccc2)N(Cc3ccccc3)[C@@H]4CC[S](=O)(=O)C4
SMILES CACTVS 3.385 O=C(Cc1ccc(cc1)n2cccc2)N(Cc3ccccc3)[CH]4CC[S](=O)(=O)C4
SMILES_CANONICAL OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)CN([C@@H]2CCS(=O)(=O)C2)C(=O)Cc3ccc(cc3)n4cccc4
SMILES OpenEye OEToolkits 3.1.0.0 c1ccc(cc1)CN(C2CCS(=O)(=O)C2)C(=O)Cc3ccc(cc3)n4cccc4
Chemical Database Mapping
Database Reference ID
PubChem 51938458
ZINC ZINC000040080004
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