4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile

C24H17N3OS — CID 46378379

IUPAC4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2Cc3ccccc3-n3cccc3C2c2cccs2)cc1
InChIInChI=1S/C24H17N3OS/c25-15-17-9-11-18(12-10-17)24(28)27-16-19-5-1-2-6-20(19)26-13-3-7-21(26)23(27)22-8-4-14-29-22/h1-14,23H,16H2
InChIKeyWFUUUESILKBYIG-UHFFFAOYSA-N
MW395.49 g/mol
LogP5.16
Rot. Bonds2

About 4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile

4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile (PubChem CID 46378379) has the molecular formula C24H17N3OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile.

Molecular Properties

Compound Name4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile
PubChem CID46378379
Molecular FormulaC24H17N3OS
Molecular Weight395.49 g/mol
Exact Mass395.11
IUPAC Name4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile
SMILESN#Cc1ccc(C(=O)N2Cc3ccccc3-n3cccc3C2c2cccs2)cc1
InChIInChI=1S/C24H17N3OS/c25-15-17-9-11-18(12-10-17)24(28)27-16-19-5-1-2-6-20(19)26-13-3-7-21(26)23(27)22-8-4-14-29-22/h1-14,23H,16H2
InChIKeyWFUUUESILKBYIG-UHFFFAOYSA-N
XLogP5.16
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-propan-2-yl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337026
N-cyclopentyl-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 46337013
(4R)-N-(4-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747882
(4S)-N-(2-bromophenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747895
(4S)-N-(3-bromophenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747901
(4R)-N-(2,5-dimethoxyphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747878
(4S)-N-(2-methoxy-5-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747939
(4R)-N-(4-bromo-3-methylphenyl)-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747934
(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-[(3-methoxyphenyl)methyl]-4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747960
ethyl 2-[1-[(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)amino]cyclohexyl]acetate
CID 46337025
4-(7-thiophen-2-yl-1,4-thiazepane-4-carbonyl)benzonitrile
CID 90632812

Frequently Asked Questions

What is the IUPAC name of 4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile?
The IUPAC name of 4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile (CID 46378379) is 4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile.
What is the SMILES notation for 4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile?
The canonical SMILES for 4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile is N#Cc1ccc(C(=O)N2Cc3ccccc3-n3cccc3C2c2cccs2)cc1.
What is the InChIKey of 4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile?
The InChIKey is WFUUUESILKBYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3OS/c25-15-17-9-11-18(12-10-17)24(28)27-16-19-5-1-2-6-20(19)26-13-3-7-21(26)23(27)22-8-4-14-29-22/h1-14,23H,16H2.
What are the key properties of 4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile?
4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile has a molecular weight of 395.49 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-thiophen-2-yl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carbonyl)benzonitrile is sourced from PubChem (CID 46378379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).