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

C17H14N2OS — CID 7228414

IUPAC(9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2cccs2)CC2=C1C=Nc1ccccc1N2
InChIInChI=1S/C17H14N2OS/c20-16-9-11(17-6-3-7-21-17)8-15-12(16)10-18-13-4-1-2-5-14(13)19-15/h1-7,10-11,19H,8-9H2/t11-/m0/s1
InChIKeyBIBZVJYQRWOUDD-NSHDSACASA-N
MW294.38 g/mol
LogP4.28
Rot. Bonds1

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

(9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (PubChem CID 7228414) has the molecular formula C17H14N2OS and a molecular weight of 294.38 g/mol. Its IUPAC name is (9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
PubChem CID7228414
Molecular FormulaC17H14N2OS
Molecular Weight294.38 g/mol
Exact Mass294.08
IUPAC Name(9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
SMILESO=C1C[C@@H](c2cccs2)CC2=C1C=Nc1ccccc1N2
InChIInChI=1S/C17H14N2OS/c20-16-9-11(17-6-3-7-21-17)8-15-12(16)10-18-13-4-1-2-5-14(13)19-15/h1-7,10-11,19H,8-9H2/t11-/m0/s1
InChIKeyBIBZVJYQRWOUDD-NSHDSACASA-N
XLogP4.28
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one with MolForge

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Launch Full Analysis

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-(3,4-dimethoxyphenyl)-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 17324470
2,10-dihydro-1H-cyclopenta[b][1,5]benzodiazepin-3-one
CID 45491411
(6S,9R)-6-(2-fluorophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1046131
9,9-dimethyl-10,11-dihydro-8H-benzo[b][1,4]benzodiazepin-7-one;hydron;chloride
CID 646550
6-(2-iodophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3630606
(6R,9S)-6-(2-iodophenyl)-9-thiophen-2-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1265124
(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
(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

Frequently Asked Questions

What is the IUPAC name of (9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one (CID 7228414) is (9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is O=C1C[C@@H](c2cccs2)CC2=C1C=Nc1ccccc1N2.
What is the InChIKey of (9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
The InChIKey is BIBZVJYQRWOUDD-NSHDSACASA-N. The full InChI is InChI=1S/C17H14N2OS/c20-16-9-11(17-6-3-7-21-17)8-15-12(16)10-18-13-4-1-2-5-14(13)19-15/h1-7,10-11,19H,8-9H2/t11-/m0/s1.
What are the key properties of (9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one?
(9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one has a molecular weight of 294.38 g/mol, XLogP of 4.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-thiophen-2-yl-8,9,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 7228414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).