(4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C28H27N3OS — CID 92747361

IUPAC(4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCSc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C28H27N3OS/c1-19-10-11-20(2)24(17-19)29-28(32)31-18-22-7-4-5-8-25(22)30-16-6-9-26(30)27(31)21-12-14-23(33-3)15-13-21/h4-17,27H,18H2,1-3H3,(H,29,32)/t27-/m1/s1
InChIKeyWDNIFDHLMRKKTE-HHHXNRCGSA-N
MW453.61 g/mol
LogP6.95
Rot. Bonds3

About (4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747361) has the molecular formula C28H27N3OS and a molecular weight of 453.61 g/mol. Its IUPAC name is (4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747361
Molecular FormulaC28H27N3OS
Molecular Weight453.61 g/mol
Exact Mass453.19
IUPAC Name(4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCSc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C28H27N3OS/c1-19-10-11-20(2)24(17-19)29-28(32)31-18-22-7-4-5-8-25(22)30-16-6-9-26(30)27(31)21-12-14-23(33-3)15-13-21/h4-17,27H,18H2,1-3H3,(H,29,32)/t27-/m1/s1
InChIKeyWDNIFDHLMRKKTE-HHHXNRCGSA-N
XLogP6.95
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-N-(5-chloro-2-methylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747370
(4R)-4-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747123
N-(2,5-dimethylphenyl)-4-(4-ethoxyphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336763
(4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747349
(4R)-4-(3-chlorophenyl)-N-(2,5-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748561
(4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747416
(4R)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747417
(4S)-N-(2-methoxy-5-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748360
(4R)-N-(2-ethoxyphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747377
(4R)-N-(2-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748489
N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337142
(4R)-N-(2,4-dimethylphenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748425

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747361) is (4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CSc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cc(C)ccc2C)cc1.
What is the InChIKey of (4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is WDNIFDHLMRKKTE-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27N3OS/c1-19-10-11-20(2)24(17-19)29-28(32)31-18-22-7-4-5-8-25(22)30-16-6-9-26(30)27(31)21-12-14-23(33-3)15-13-21/h4-17,27H,18H2,1-3H3,(H,29,32)/t27-/m1/s1.
What are the key properties of (4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 6.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).