ISDA: 7NBT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: U7W

IUPAC Name: 2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1nnc2ccccc21)N1CCc2sccc2C1

InChI: InChI=1S/C15H14N4OS/c20-15(18-7-5-14-11(9-18)6-8-21-14)10-19-13-4-2-1-3-12(13)16-17-19/h1-4,6,8H,5,7,9-10H2

InChI Key: OORMSGAXXASBHO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H16 N4 O S

Molecular weight: 312.389

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(benzotriazol-1-yl)-1-[(4~{S})-4-methyl-6,7-dihydro-4~{H}-thieno[3,2-c]pyridin-5-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C16H16N4OS/c1-11-12-7-9-22-15(12)6-8-19(11)16(21)10-20-14-5-3-2-4-13(14)17-18-20/h2-5,7,9,11H,6,8,10H2,1H3/t11-/m0/s1
InChIKey	InChI	1.03	IIZZXFYIZNJNIS-NSHDSACASA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
SMILES	CACTVS	3.385	C[CH]1N(CCc2sccc12)C(=O)Cn3nnc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3
SMILES	OpenEye OEToolkits	2.0.7	CC1c2ccsc2CCN1C(=O)Cn3c4ccccc4nn3

Chemical Database Mapping

Database	Reference ID
PubChem	52374038
ZINC	ZINC000054748646