N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

C26H25N3O2S — CID 46366924

IUPACN-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)C2c2cccs2)c1
InChIInChI=1S/C26H25N3O2S/c1-16-13-17(2)15-18(14-16)27-26(31)29-21-9-4-3-7-19(21)28-20-8-5-10-22(30)24(20)25(29)23-11-6-12-32-23/h3-4,6-7,9,11-15,25,28H,5,8,10H2,1-2H3,(H,27,31)
InChIKeyTVHYJLMBXAXXSD-UHFFFAOYSA-N
MW443.57 g/mol
LogP6.58
Rot. Bonds2

About N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide

N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (PubChem CID 46366924) has the molecular formula C26H25N3O2S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
PubChem CID46366924
Molecular FormulaC26H25N3O2S
Molecular Weight443.57 g/mol
Exact Mass443.17
IUPAC NameN-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)C2c2cccs2)c1
InChIInChI=1S/C26H25N3O2S/c1-16-13-17(2)15-18(14-16)27-26(31)29-21-9-4-3-7-19(21)28-20-8-5-10-22(30)24(20)25(29)23-11-6-12-32-23/h3-4,6-7,9,11-15,25,28H,5,8,10H2,1-2H3,(H,27,31)
InChIKeyTVHYJLMBXAXXSD-UHFFFAOYSA-N
XLogP6.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
(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
5-[2-(4-methylphenyl)sulfanylacetyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-7-one
CID 43913021
N-(3,4-dimethylphenyl)-2-(7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl)acetamide
CID 46366858
N-(2,4-dimethylphenyl)-2-[(6R)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92732818
(6S)-7-oxo-N-[[(2R)-oxolan-2-yl]methyl]-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732994
(6S)-N-(2,4-dimethylphenyl)-9,9-dimethyl-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92732919
(6R)-9,9-dimethyl-N-(2-methylphenyl)-7-oxo-6-thiophen-2-yl-6,8,10,11-tetrahydrobenzo[b][1,4]benzodiazepine-5-carboxamide
CID 92719661
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
N-(2,3-dimethylphenyl)-2-[(6S)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepin-5-yl]acetamide
CID 92733140

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide (CID 46366924) is N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is Cc1cc(C)cc(NC(=O)N2c3ccccc3NC3=C(C(=O)CCC3)C2c2cccs2)c1.
What is the InChIKey of N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
The InChIKey is TVHYJLMBXAXXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2S/c1-16-13-17(2)15-18(14-16)27-26(31)29-21-9-4-3-7-19(21)28-20-8-5-10-22(30)24(20)25(29)23-11-6-12-32-23/h3-4,6-7,9,11-15,25,28H,5,8,10H2,1-2H3,(H,27,31).
What are the key properties of N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide?
N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 6.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-7-oxo-6-thiophen-2-yl-8,9,10,11-tetrahydro-6H-benzo[b][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 46366924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).