N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide

C25H21N3O2S — CID 15340667

IUPACN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIInChI=1S/C25H21N3O2S/c1-17-12-14-31-23(17)24(29)26-20-10-8-18(9-11-20)25(30)28-16-21-6-4-13-27(21)15-19-5-2-3-7-22(19)28/h2-14H,15-16H2,1H3,(H,26,29)
InChIKeyCOADAZJHXJCJQW-UHFFFAOYSA-N
MW427.53 g/mol
LogP5.32
Rot. Bonds3

About N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide

N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide (PubChem CID 15340667) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
PubChem CID15340667
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC NameN-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1
InChIInChI=1S/C25H21N3O2S/c1-17-12-14-31-23(17)24(29)26-20-10-8-18(9-11-20)25(30)28-16-21-6-4-13-27(21)15-19-5-2-3-7-22(19)28/h2-14H,15-16H2,1H3,(H,26,29)
InChIKeyCOADAZJHXJCJQW-UHFFFAOYSA-N
XLogP5.32
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.53
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide 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

3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 70344713
3-methyl-N-[4-(4H-pyrrolo[1,2-a]quinoxaline-5-carbonyl)phenyl]thiophene-2-carboxamide
CID 56636360
3-methyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]furan-2-carboxamide
CID 70344377
2,4-dimethyl-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide
CID 70343806
(4-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 22219706
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(4-methylphenoxy)phenyl]methanone
CID 22405326
N-[4-(4,10-dihydrothieno[2,3-c][1]benzazepine-5-carbonyl)phenyl]-2-methylbenzamide
CID 15308000
2,6-dichloro-N-[4-(6-thia-1,8-diazatricyclo[8.3.0.03,7]trideca-3(7),4,10,12-tetraene-8-carbonyl)phenyl]benzamide
CID 70344850
N-[4-(4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzodiazepine-6-carbonyl)phenyl]-3-methylthiophene-2-carboxamide
CID 57217133
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl-[4-(2,6-dimethylphenyl)-3-methylphenyl]methanone
CID 68702076
6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylic acid
CID 91589505
(3-bromophenyl)-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl)methanone
CID 68687834

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide?
The IUPAC name of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide (CID 15340667) is N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1.
What is the InChIKey of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide?
The InChIKey is COADAZJHXJCJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-17-12-14-31-23(17)24(29)26-20-10-8-18(9-11-20)25(30)28-16-21-6-4-13-27(21)15-19-5-2-3-7-22(19)28/h2-14H,15-16H2,1H3,(H,26,29).
What are the key properties of N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide?
N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 15340667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).