6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

C17H16N2OS — CID 2897302

IUPAC6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1C(c1cccs1)Nc1ccccc1N2
InChIInChI=1S/C17H16N2OS/c20-14-8-3-7-13-16(14)17(15-9-4-10-21-15)19-12-6-2-1-5-11(12)18-13/h1-2,4-6,9-10,17-19H,3,7-8H2
InChIKeyGYLAABIXMKDEBS-UHFFFAOYSA-N
MW296.39 g/mol
LogP4.33
Rot. Bonds1

About 6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one

6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2897302) has the molecular formula C17H16N2OS and a molecular weight of 296.39 g/mol. Its IUPAC name is 6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2897302
Molecular FormulaC17H16N2OS
Molecular Weight296.39 g/mol
Exact Mass296.10
IUPAC Name6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1CCCC2=C1C(c1cccs1)Nc1ccccc1N2
InChIInChI=1S/C17H16N2OS/c20-14-8-3-7-13-16(14)17(15-9-4-10-21-15)19-12-6-2-1-5-11(12)18-13/h1-2,4-6,9-10,17-19H,3,7-8H2
InChIKeyGYLAABIXMKDEBS-UHFFFAOYSA-N
XLogP4.33
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4,5,10,11-Hexahydro-3,3-dimethyl-11-(2-thienyl)-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2841634
AK-968/14001141
CID 2876696
N-(2-aminophenyl)-6-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]hexanamide
CID 60207639
3,3,7,8-tetramethyl-11-(3-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2879787
11-(3-fluorophenyl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2936592
6-(4-Chloro-3-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3158345
11-(2-chloro-6-fluorophenyl)-3-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2926852
3-(2-Thienyl)-11-[3-(trifluoromethyl)phenyl]-2,3,4,5,10,11-hexahydro-1H-dibenzo[B,E][1,4]diazepin-1-one
CID 3143560
11-[4-(methylsulfanyl)phenyl]-3-(thiophen-2-yl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2927121
9,9-Dimethyl-6-thiophen-2-yl-5-(2,2,2-trifluoroacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2860519
10-[(4-fluorophenyl)sulfonyl]-11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 46367032
6-(5-bromothiophen-2-yl)-9,9-dimethyl-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 2864057

Frequently Asked Questions

What is the IUPAC name of 6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2897302) is 6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1CCCC2=C1C(c1cccs1)Nc1ccccc1N2.
What is the InChIKey of 6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is GYLAABIXMKDEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2OS/c20-14-8-3-7-13-16(14)17(15-9-4-10-21-15)19-12-6-2-1-5-11(12)18-13/h1-2,4-6,9-10,17-19H,3,7-8H2.
What are the key properties of 6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 296.39 g/mol, XLogP of 4.33, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2897302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).