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

C28H27N3OS — CID 92723900

IUPAC(4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCSc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C28H27N3OS/c1-33-24-15-13-22(14-16-24)27-26-12-7-19-30(26)25-11-6-5-10-23(25)20-31(27)28(32)29-18-17-21-8-3-2-4-9-21/h2-16,19,27H,17-18,20H2,1H3,(H,29,32)/t27-/m1/s1
InChIKeyXTOUTIZEUOQORC-HHHXNRCGSA-N
MW453.61 g/mol
LogP6.06
Rot. Bonds5

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

(4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92723900) has the molecular formula C28H27N3OS and a molecular weight of 453.61 g/mol. Its IUPAC name is (4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92723900
Molecular FormulaC28H27N3OS
Molecular Weight453.61 g/mol
Exact Mass453.19
IUPAC Name(4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCSc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C28H27N3OS/c1-33-24-15-13-22(14-16-24)27-26-12-7-19-30(26)25-11-6-5-10-23(25)20-31(27)28(32)29-18-17-21-8-3-2-4-9-21/h2-16,19,27H,17-18,20H2,1H3,(H,29,32)/t27-/m1/s1
InChIKeyXTOUTIZEUOQORC-HHHXNRCGSA-N
XLogP6.06
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.61
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-4-phenyl-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747835
(4R)-4-(4-ethylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724092
(4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747349
N-benzyl-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790187
N-(3-methylbutyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790254
(4R)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747417
(4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747416
(4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747361
N-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336807
(4S)-N-(5-chloro-2-methylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747370
(4R)-N-(2-ethoxyphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747377
4-(4-chlorophenyl)-N-(3-methylbutyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336708

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92723900) is (4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CSc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of (4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is XTOUTIZEUOQORC-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H27N3OS/c1-33-24-15-13-22(14-16-24)27-26-12-7-19-30(26)25-11-6-5-10-23(25)20-31(27)28(32)29-18-17-21-8-3-2-4-9-21/h2-16,19,27H,17-18,20H2,1H3,(H,29,32)/t27-/m1/s1.
What are the key properties of (4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 453.61 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92723900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).