ISDA: 9WG0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EWL

IUPAC Name: methyl 2-[(6~{R})-3-aminocarbonyl-2-(pyridin-4-ylcarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-2-methyl-propanoate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cc2c(s1)CCCC2)c1ccncc1

InChI: InChI=1S/C14H14N2OS/c17-14(10-5-7-15-8-6-10)16-13-9-11-3-1-2-4-12(11)18-13/h5-9H,1-4H2,(H,16,17)

InChI Key: AIUUKQHLTOITDK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H23 N3 O4 S

Molecular weight: 401.479

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	methyl 2-[(6~{R})-3-aminocarbonyl-2-(pyridin-4-ylcarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-6-yl]-2-methyl-propanoate

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H23N3O4S/c1-20(2,19(26)27-3)12-4-5-13-14(10-12)28-18(15(13)16(21)24)23-17(25)11-6-8-22-9-7-11/h6-9,12H,4-5,10H2,1-3H3,(H2,21,24)(H,23,25)/t12-/m1/s1
InChIKey	InChI	1.06	JGGCLDZEMRTKQQ-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)C(C)(C)[C@@H]1CCc2c(C1)sc(NC(=O)c3ccncc3)c2C(N)=O
SMILES	CACTVS	3.385	COC(=O)C(C)(C)[CH]1CCc2c(C1)sc(NC(=O)c3ccncc3)c2C(N)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)([C@@H]1CCc2c(sc(c2C(=O)N)NC(=O)c3ccncc3)C1)C(=O)OC
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C1CCc2c(sc(c2C(=O)N)NC(=O)c3ccncc3)C1)C(=O)OC