N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide

C21H15ClN2OS — CID 70933654

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C21H15ClN2OS/c1-13-9-11-26-20(13)21(25)24-15-6-7-18(22)17(12-15)19-16-5-3-2-4-14(16)8-10-23-19/h2-12H,1H3,(H,24,25)
InChIKeyBGZAGRWYACFRLA-UHFFFAOYSA-N
MW378.88 g/mol
LogP6.18
Rot. Bonds3

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide (PubChem CID 70933654) has the molecular formula C21H15ClN2OS and a molecular weight of 378.88 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
PubChem CID70933654
Molecular FormulaC21H15ClN2OS
Molecular Weight378.88 g/mol
Exact Mass378.06
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
SMILESCc1ccsc1C(=O)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C21H15ClN2OS/c1-13-9-11-26-20(13)21(25)24-15-6-7-18(22)17(12-15)19-16-5-3-2-4-14(16)8-10-23-19/h2-12H,1H3,(H,24,25)
InChIKeyBGZAGRWYACFRLA-UHFFFAOYSA-N
XLogP6.18
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide (CID 70933654) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide is Cc1ccsc1C(=O)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide?
The InChIKey is BGZAGRWYACFRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2OS/c1-13-9-11-26-20(13)21(25)24-15-6-7-18(22)17(12-15)19-16-5-3-2-4-14(16)8-10-23-19/h2-12H,1H3,(H,24,25).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide has a molecular weight of 378.88 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 70933654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).