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

C26H23N3OS — CID 92747349

IUPAC(4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCSc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C26H23N3OS/c1-31-22-15-13-19(14-16-22)25-24-12-7-17-28(24)23-11-6-5-8-20(23)18-29(25)26(30)27-21-9-3-2-4-10-21/h2-17,25H,18H2,1H3,(H,27,30)/t25-/m1/s1
InChIKeyVDDLMKCENHXAED-RUZDIDTESA-N
MW425.56 g/mol
LogP6.34
Rot. Bonds3

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

(4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747349) has the molecular formula C26H23N3OS and a molecular weight of 425.56 g/mol. Its IUPAC name is (4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747349
Molecular FormulaC26H23N3OS
Molecular Weight425.56 g/mol
Exact Mass425.16
IUPAC Name(4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCSc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccccc2)cc1
InChIInChI=1S/C26H23N3OS/c1-31-22-15-13-19(14-16-22)25-24-12-7-17-28(24)23-11-6-5-8-20(23)18-29(25)26(30)27-21-9-3-2-4-10-21/h2-17,25H,18H2,1H3,(H,27,30)/t25-/m1/s1
InChIKeyVDDLMKCENHXAED-RUZDIDTESA-N
XLogP6.34
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.56
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
N-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336807
(4S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747392
(4R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747393
(4R)-4-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723828
N,4-bis(4-fluorophenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336739
ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92747375
(4S)-4-(4-methoxyphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748156
(4R)-N-(4-methylphenyl)-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747777
(4R)-N-(2,5-dimethylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747361
(4R)-4-(4-methylsulfanylphenyl)-N-(2-phenylethyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723900

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747349) is (4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CSc1ccc([C@@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2ccccc2)cc1.
What is the InChIKey of (4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is VDDLMKCENHXAED-RUZDIDTESA-N. The full InChI is InChI=1S/C26H23N3OS/c1-31-22-15-13-19(14-16-22)25-24-12-7-17-28(24)23-11-6-5-8-20(23)18-29(25)26(30)27-21-9-3-2-4-10-21/h2-17,25H,18H2,1H3,(H,27,30)/t25-/m1/s1.
What are the key properties of (4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 6.34, 3 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-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).