ISDA: 6WAD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: TQ7

IUPAC Name: 5-bromo-N-(diphenylmethyl)-N-methylthiophene-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC(c1ccccc1)c1ccccc1)c1cccs1

InChI: InChI=1S/C18H15NOS/c20-18(16-12-7-13-21-16)19-17(14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-13,17H,(H,19,20)

InChI Key: OQOZVLBAMUXQJI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H16 Br N O S

Molecular weight: 386.305

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-bromo-N-(diphenylmethyl)-N-methylthiophene-2-carboxamide
OpenEye OEToolkits	2.0.7	5-bromanyl-~{N}-(diphenylmethyl)-~{N}-methyl-thiophene-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3c(Br)sc(C(=O)N(C(c1ccccc1)c2ccccc2)C)c3
InChI	InChI	1.03	InChI=1S/C19H16BrNOS/c1-21(19(22)16-12-13-17(20)23-16)18(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-13,18H,1H3
InChIKey	InChI	1.03	WORZHUYQQIIZTA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C(c1ccccc1)c2ccccc2)C(=O)c3sc(Br)cc3
SMILES	CACTVS	3.385	CN(C(c1ccccc1)c2ccccc2)C(=O)c3sc(Br)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C(c1ccccc1)c2ccccc2)C(=O)c3ccc(s3)Br
SMILES	OpenEye OEToolkits	2.0.7	CN(C(c1ccccc1)c2ccccc2)C(=O)c3ccc(s3)Br

Chemical Database Mapping

Database	Reference ID
PubChem	45758687
ZINC	ZINC000036751284