(4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

C24H20BrN3OS — CID 92747934

IUPAC(4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1cc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2cccs2)ccc1Br
InChIInChI=1S/C24H20BrN3OS/c1-16-14-18(10-11-19(16)25)26-24(29)28-15-17-6-2-3-7-20(17)27-12-4-8-21(27)23(28)22-9-5-13-30-22/h2-14,23H,15H2,1H3,(H,26,29)/t23-/m1/s1
InChIKeyLPUBSYYZZSOTPN-HSZRJFAPSA-N
MW478.42 g/mol
LogP6.75
Rot. Bonds2

About (4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide

(4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (PubChem CID 92747934) has the molecular formula C24H20BrN3OS and a molecular weight of 478.42 g/mol. Its IUPAC name is (4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
PubChem CID92747934
Molecular FormulaC24H20BrN3OS
Molecular Weight478.42 g/mol
Exact Mass477.05
IUPAC Name(4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
SMILESCc1cc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2cccs2)ccc1Br
InChIInChI=1S/C24H20BrN3OS/c1-16-14-18(10-11-19(16)25)26-24(29)28-15-17-6-2-3-7-20(17)27-12-4-8-21(27)23(28)22-9-5-13-30-22/h2-14,23H,15H2,1H3,(H,26,29)/t23-/m1/s1
InChIKeyLPUBSYYZZSOTPN-HSZRJFAPSA-N
XLogP6.75
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.42
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-N-(3-fluoro-4-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747922
(4R)-N-(4-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747882
(4S)-N-(3-bromophenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747901
(4S)-N-(2-bromophenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747895
(4R)-N-(4-bromo-3-methylphenyl)-4-(3-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92748517
(7S)-N-(4-bromo-3-methylphenyl)-7-thiophen-2-yl-17-thia-2,8-diazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,11(16)-tetraene-8-carboxamide
CID 98220908
N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337026
(4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747939
N-(3,4-dimethylphenyl)-4-(4-methylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337142
(4R)-N-(2,5-dimethoxyphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747878
N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337013
(4R)-4-(4-chlorophenyl)-N-(3,4-dimethylphenyl)-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747121

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The IUPAC name of (4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide (CID 92747934) is (4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide.
What is the SMILES notation for (4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The canonical SMILES for (4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is Cc1cc(NC(=O)N2Cc3ccccc3-n3cccc3[C@@H]2c2cccs2)ccc1Br.
What is the InChIKey of (4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
The InChIKey is LPUBSYYZZSOTPN-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H20BrN3OS/c1-16-14-18(10-11-19(16)25)26-24(29)28-15-17-6-2-3-7-20(17)27-12-4-8-21(27)23(28)22-9-5-13-30-22/h2-14,23H,15H2,1H3,(H,26,29)/t23-/m1/s1.
What are the key properties of (4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide?
(4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide has a molecular weight of 478.42 g/mol, XLogP of 6.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide is sourced from PubChem (CID 92747934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).