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

C22H20N2OS2 — CID 7095608

IUPAC(6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1
InChIInChI=1S/C22H20N2OS2/c1-13-8-9-20(27-13)22-21-17(23-15-5-2-3-6-16(15)24-22)11-14(12-18(21)25)19-7-4-10-26-19/h2-10,14,22-24H,11-12H2,1H3/t14-,22+/m0/s1
InChIKeyUWXHPTUWIKXTFX-RCDICMHDSA-N
MW392.55 g/mol
LogP6.10
Rot. Bonds2

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

(6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7095608) has the molecular formula C22H20N2OS2 and a molecular weight of 392.55 g/mol. Its IUPAC name is (6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7095608
Molecular FormulaC22H20N2OS2
Molecular Weight392.55 g/mol
Exact Mass392.10
IUPAC Name(6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESCc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1
InChIInChI=1S/C22H20N2OS2/c1-13-8-9-20(27-13)22-21-17(23-15-5-2-3-6-16(15)24-22)11-14(12-18(21)25)19-7-4-10-26-19/h2-10,14,22-24H,11-12H2,1H3/t14-,22+/m0/s1
InChIKeyUWXHPTUWIKXTFX-RCDICMHDSA-N
XLogP6.10
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.55
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (6S,9S)-6-(5-methylthiophen-2-yl)-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

(6S,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140510
(6R,9S)-6,9-dithiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1140509
9-(4-methylphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3418559
(6R,9S)-6-(2-iodophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1265124
6-(2-iodophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3630606
(6R,9R)-9-(4-methoxyphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1018968
(6S,9R)-6-(2-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046131
(6R,9S)-6-(4-chlorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1073846
(6R,9S)-6-(4-hydroxyphenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1094350
(6R,9S)-6-(furan-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 7437684
9-(3-methoxyphenyl)-6-(5-methylthiophen-2-yl)-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 2936428
(6S,9R)-6-(2,5-difluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046159

Frequently Asked Questions

What is the IUPAC name of (6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7095608) is (6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is Cc1ccc([C@H]2Nc3ccccc3NC3=C2C(=O)C[C@@H](c2cccs2)C3)s1.
What is the InChIKey of (6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is UWXHPTUWIKXTFX-RCDICMHDSA-N. The full InChI is InChI=1S/C22H20N2OS2/c1-13-8-9-20(27-13)22-21-17(23-15-5-2-3-6-16(15)24-22)11-14(12-18(21)25)19-7-4-10-26-19/h2-10,14,22-24H,11-12H2,1H3/t14-,22+/m0/s1.
What are the key properties of (6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one?
(6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 392.55 g/mol, XLogP of 6.10, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9S)-6-(5-methylthiophen-2-yl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7095608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).