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

C24H22N2OS2 — CID 2927121

IUPAC6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCSc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)cc1
InChIInChI=1S/C24H22N2OS2/c1-28-17-10-8-15(9-11-17)24-23-20(25-18-5-2-3-6-19(18)26-24)13-16(14-21(23)27)22-7-4-12-29-22/h2-12,16,24-26H,13-14H2,1H3
InChIKeyBZJSVJDFBWBYBZ-UHFFFAOYSA-N
MW418.59 g/mol
LogP6.45
Rot. Bonds3

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

6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 2927121) has the molecular formula C24H22N2OS2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID2927121
Molecular FormulaC24H22N2OS2
Molecular Weight418.59 g/mol
Exact Mass418.12
IUPAC Name6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCSc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)cc1
InChIInChI=1S/C24H22N2OS2/c1-28-17-10-8-15(9-11-17)24-23-20(25-18-5-2-3-6-19(18)26-24)13-16(14-21(23)27)22-7-4-12-29-22/h2-12,16,24-26H,13-14H2,1H3
InChIKeyBZJSVJDFBWBYBZ-UHFFFAOYSA-N
XLogP6.45
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

11-(2-thienyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 2897302
3-methyl-6-(2-methylsulfanylphenyl)spiro[6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepine-9,1'-cyclopentane]-7-one
CID 45267305
3,9,9-trimethyl-6-(2-methylsulfanylphenyl)-6,8,10,11-tetrahydro-5H-benzo[b][1,4]benzodiazepin-7-one
CID 45269883
N-(2-aminophenyl)-4-((4-(thiophen-2-yl)benzylamino)methyl)benzamide
CID 46906692
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
6-(4-Methylsulfanylphenyl)-9-phenyl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2878822
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

Frequently Asked Questions

What is the IUPAC name of 6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of 6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 2927121) is 6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for 6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for 6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is CSc1ccc(C2Nc3ccccc3NC3=C2C(=O)CC(c2cccs2)C3)cc1.
What is the InChIKey of 6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BZJSVJDFBWBYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2OS2/c1-28-17-10-8-15(9-11-17)24-23-20(25-18-5-2-3-6-19(18)26-24)13-16(14-21(23)27)22-7-4-12-29-22/h2-12,16,24-26H,13-14H2,1H3.
What are the key properties of 6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 418.59 g/mol, XLogP of 6.45, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylsulfanylphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 2927121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).