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

C24H18ClN3O2S — CID 70344713

IUPAC3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1sccc1Cl
InChIInChI=1S/C24H18ClN3O2S/c25-20-11-13-31-22(20)23(29)26-18-9-7-16(8-10-18)24(30)28-15-19-5-3-12-27(19)14-17-4-1-2-6-21(17)28/h1-13H,14-15H2,(H,26,29)
InChIKeyRVKOEMWFQGXCHC-UHFFFAOYSA-N
MW447.95 g/mol
LogP5.66
Rot. Bonds3

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

3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide (PubChem CID 70344713) has the molecular formula C24H18ClN3O2S and a molecular weight of 447.95 g/mol. Its IUPAC name is 3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide
PubChem CID70344713
Molecular FormulaC24H18ClN3O2S
Molecular Weight447.95 g/mol
Exact Mass447.08
IUPAC Name3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1sccc1Cl
InChIInChI=1S/C24H18ClN3O2S/c25-20-11-13-31-22(20)23(29)26-18-9-7-16(8-10-18)24(30)28-15-19-5-3-12-27(19)14-17-4-1-2-6-21(17)28/h1-13H,14-15H2,(H,26,29)
InChIKeyRVKOEMWFQGXCHC-UHFFFAOYSA-N
XLogP5.66
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.95
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide (CID 70344713) is 3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide is O=C(Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)cc1)c1sccc1Cl.
What is the InChIKey of 3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide?
The InChIKey is RVKOEMWFQGXCHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O2S/c25-20-11-13-31-22(20)23(29)26-18-9-7-16(8-10-18)24(30)28-15-19-5-3-12-27(19)14-17-4-1-2-6-21(17)28/h1-13H,14-15H2,(H,26,29).
What are the key properties of 3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide?
3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide has a molecular weight of 447.95 g/mol, XLogP of 5.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 70344713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).