N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide

C42H30Cl2N4O4S3 — CID 161433412

IUPACN-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)s1.Cc1ccsc1C(=O)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C21H15ClN2O3S2.C21H15ClN2OS/c1-29(26,27)19-9-8-18(28-19)21(25)24-14-6-7-17(22)16(12-14)20-15-5-3-2-4-13(15)10-11-23-20;1-13-9-11-26-20(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);2-12H,1H3,(H,24,25)
InChIKeyVYHYNTNKNJZCQQ-UHFFFAOYSA-N
MW821.83 g/mol
LogP11.45
Rot. Bonds7

About N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide

N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide (PubChem CID 161433412) has the molecular formula C42H30Cl2N4O4S3 and a molecular weight of 821.83 g/mol. Its IUPAC name is N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
PubChem CID161433412
Molecular FormulaC42H30Cl2N4O4S3
Molecular Weight821.83 g/mol
Exact Mass820.08
IUPAC NameN-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide
SMILESCS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)s1.Cc1ccsc1C(=O)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1
InChIInChI=1S/C21H15ClN2O3S2.C21H15ClN2OS/c1-29(26,27)19-9-8-18(28-19)21(25)24-14-6-7-17(22)16(12-14)20-15-5-3-2-4-13(15)10-11-23-20;1-13-9-11-26-20(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);2-12H,1H3,(H,24,25)
InChIKeyVYHYNTNKNJZCQQ-UHFFFAOYSA-N
XLogP11.45
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.83
LogP ≤ 511.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide?
The IUPAC name of N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide (CID 161433412) is N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide.
What is the SMILES notation for N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide?
The canonical SMILES for N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide is CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3nccc4ccccc34)c2)s1.Cc1ccsc1C(=O)Nc1ccc(Cl)c(-c2nccc3ccccc23)c1.
What is the InChIKey of N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide?
The InChIKey is VYHYNTNKNJZCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S2.C21H15ClN2OS/c1-29(26,27)19-9-8-18(28-19)21(25)24-14-6-7-17(22)16(12-14)20-15-5-3-2-4-13(15)10-11-23-20;1-13-9-11-26-20(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);2-12H,1H3,(H,24,25).
What are the key properties of N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide?
N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide has a molecular weight of 821.83 g/mol, XLogP of 11.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-isoquinolin-1-ylphenyl)-5-methylsulfonylthiophene-2-carboxamide;N-(4-chloro-3-isoquinolin-1-ylphenyl)-3-methylthiophene-2-carboxamide is sourced from PubChem (CID 161433412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).