(6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

C26H24N2O3S — CID 25420027

IUPAC(6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)Cc1cccs1
InChIInChI=1S/C26H24N2O3S/c1-31-23-14-5-2-9-18(23)26-25-20(11-6-13-22(25)29)27-19-10-3-4-12-21(19)28(26)24(30)16-17-8-7-15-32-17/h2-5,7-10,12,14-15,26-27H,6,11,13,16H2,1H3/t26-/m0/s1
InChIKeyLPLOBBGHUSLRJJ-SANMLTNESA-N
MW444.56 g/mol
LogP5.51
Rot. Bonds4

About (6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one

(6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (PubChem CID 25420027) has the molecular formula C26H24N2O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is (6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.

Molecular Properties

Compound Name(6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
PubChem CID25420027
Molecular FormulaC26H24N2O3S
Molecular Weight444.56 g/mol
Exact Mass444.15
IUPAC Name(6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
SMILESCOc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)Cc1cccs1
InChIInChI=1S/C26H24N2O3S/c1-31-23-14-5-2-9-18(23)26-25-20(11-6-13-22(25)29)27-19-10-3-4-12-21(19)28(26)24(30)16-17-8-7-15-32-17/h2-5,7-10,12,14-15,26-27H,6,11,13,16H2,1H3/t26-/m0/s1
InChIKeyLPLOBBGHUSLRJJ-SANMLTNESA-N
XLogP5.51
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.56
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(6S)-6-(2-methoxyphenyl)-5-(naphthalene-1-carbonyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 25420021
(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-(2-phenylacetyl)-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1008831
(6S)-6-(2-methoxyphenyl)-9,9-dimethyl-5-propanoyl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepin-7-one
CID 1009458
N-(3,5-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 46366930
(6S)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719674
(6R)-N-(2,4-dimethoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719673
1-morpholin-4-yl-4-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)butane-1,4-dione
CID 46366991
5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 43913021
(6R,9R)-6,9-bis(furan-2-yl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 25420220
(6R)-N-(5-chloro-2-methoxyphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719677
(6S)-6-(4-fluorophenyl)-5-propanoyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 7066404
(6S)-5-acetyl-6-phenyl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 713119

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The IUPAC name of (6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one (CID 25420027) is (6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one.
What is the SMILES notation for (6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The canonical SMILES for (6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is COc1ccccc1[C@H]1C2=C(CCCC2=O)Nc2ccccc2N1C(=O)Cc1cccs1.
What is the InChIKey of (6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
The InChIKey is LPLOBBGHUSLRJJ-SANMLTNESA-N. The full InChI is InChI=1S/C26H24N2O3S/c1-31-23-14-5-2-9-18(23)26-25-20(11-6-13-22(25)29)27-19-10-3-4-12-21(19)28(26)24(30)16-17-8-7-15-32-17/h2-5,7-10,12,14-15,26-27H,6,11,13,16H2,1H3/t26-/m0/s1.
What are the key properties of (6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one?
(6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one has a molecular weight of 444.56 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2-methoxyphenyl)-5-(2-thiophen-2-ylacetyl)-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one is sourced from PubChem (CID 25420027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).