ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate

C29H27N3O3S — CID 92747375

IUPACethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(SC)cc2)c1
InChIInChI=1S/C29H27N3O3S/c1-3-35-28(33)21-9-6-10-23(18-21)30-29(34)32-19-22-8-4-5-11-25(22)31-17-7-12-26(31)27(32)20-13-15-24(36-2)16-14-20/h4-18,27H,3,19H2,1-2H3,(H,30,34)/t27-/m1/s1
InChIKeyRNGVKEWURKRFEP-HHHXNRCGSA-N
MW497.62 g/mol
LogP6.51
Rot. Bonds5

About ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate

ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate (PubChem CID 92747375) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
PubChem CID92747375
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC Nameethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(SC)cc2)c1
InChIInChI=1S/C29H27N3O3S/c1-3-35-28(33)21-9-6-10-23(18-21)30-29(34)32-19-22-8-4-5-11-25(22)31-17-7-12-26(31)27(32)20-13-15-24(36-2)16-14-20/h4-18,27H,3,19H2,1-2H3,(H,30,34)/t27-/m1/s1
InChIKeyRNGVKEWURKRFEP-HHHXNRCGSA-N
XLogP6.51
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate 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)-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)-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-chlorophenyl)-N-(3-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92723828
N-(4-methoxyphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46336807
(4R)-N-(2-ethoxyphenyl)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747377
(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
(4S)-N-(3-bromophenyl)-4-(4-ethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748412
(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 ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate (CID 92747375) is ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)N2Cc3ccccc3-n3cccc3[C@H]2c2ccc(SC)cc2)c1.
What is the InChIKey of ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
The InChIKey is RNGVKEWURKRFEP-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-3-35-28(33)21-9-6-10-23(18-21)30-29(34)32-19-22-8-4-5-11-25(22)31-17-7-12-26(31)27(32)20-13-15-24(36-2)16-14-20/h4-18,27H,3,19H2,1-2H3,(H,30,34)/t27-/m1/s1.
What are the key properties of ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate?
ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate has a molecular weight of 497.62 g/mol, XLogP of 6.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(4R)-4-(4-methylsulfanylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl]amino]benzoate is sourced from PubChem (CID 92747375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).