(4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C27H25N3OS2 — CID 92747416

IUPAC(4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCSc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C27H25N3OS2/c1-32-22-14-12-19(13-15-22)26-25-11-6-16-29(25)24-10-4-3-7-20(24)18-30(26)27(31)28-21-8-5-9-23(17-21)33-2/h3-17,26H,18H2,1-2H3,(H,28,31)/t26-/m0/s1
InChIKeyRTXASBMWXHCRQL-SANMLTNESA-N
MW471.65 g/mol
LogP7.06
Rot. Bonds4

About (4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747416) has the molecular formula C27H25N3OS2 and a molecular weight of 471.65 g/mol. Its IUPAC name is (4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747416
Molecular FormulaC27H25N3OS2
Molecular Weight471.65 g/mol
Exact Mass471.14
IUPAC Name(4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCSc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc(SC)c2)cc1
InChIInChI=1S/C27H25N3OS2/c1-32-22-14-12-19(13-15-22)26-25-11-6-16-29(25)24-10-4-3-7-20(24)18-30(26)27(31)28-21-8-5-9-23(17-21)33-2/h3-17,26H,18H2,1-2H3,(H,28,31)/t26-/m0/s1
InChIKeyRTXASBMWXHCRQL-SANMLTNESA-N
XLogP7.06
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.65
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(4R)-4-(4-chlorophenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723828
(4R)-4-(4-methylsulfanylphenyl)-N-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747349
(4S)-4-(4-methoxyphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748156
(4R)-4-(4-ethoxyphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747339
(4R)-4-(2-methylphenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724198
(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
(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
ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
CID 92747375
N-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336807
(4R)-N-(3-methylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92724058
4-(4-fluorophenyl)-N-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336733

Frequently Asked Questions

What is the IUPAC name of (4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747416) is (4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is CSc1ccc([C@H]2c3cccn3-c3ccccc3CN2C(=O)Nc2cccc(SC)c2)cc1.
What is the InChIKey of (4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is RTXASBMWXHCRQL-SANMLTNESA-N. The full InChI is InChI=1S/C27H25N3OS2/c1-32-22-14-12-19(13-15-22)26-25-11-6-16-29(25)24-10-4-3-7-20(24)18-30(26)27(31)28-21-8-5-9-23(17-21)33-2/h3-17,26H,18H2,1-2H3,(H,28,31)/t26-/m0/s1.
What are the key properties of (4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 471.65 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(3-methylsulfanylphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).