5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

C23H21N3O4S2 — CID 50810734

IUPAC5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCc4cccnc4)cc3c2)cc1
InChIInChI=1S/C23H21N3O4S2/c1-26(32(28,29)20-8-6-19(30-2)7-9-20)18-5-10-21-17(12-18)13-22(31-21)23(27)25-15-16-4-3-11-24-14-16/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyKLHORKQKZWJPOY-UHFFFAOYSA-N
MW467.57 g/mol
LogP4.06
Rot. Bonds7

About 5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide

5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 50810734) has the molecular formula C23H21N3O4S2 and a molecular weight of 467.57 g/mol. Its IUPAC name is 5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID50810734
Molecular FormulaC23H21N3O4S2
Molecular Weight467.57 g/mol
Exact Mass467.10
IUPAC Name5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCc4cccnc4)cc3c2)cc1
InChIInChI=1S/C23H21N3O4S2/c1-26(32(28,29)20-8-6-19(30-2)7-9-20)18-5-10-21-17(12-18)13-22(31-21)23(27)25-15-16-4-3-11-24-14-16/h3-14H,15H2,1-2H3,(H,25,27)
InChIKeyKLHORKQKZWJPOY-UHFFFAOYSA-N
XLogP4.06
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-methoxyethyl)-1-benzothiophene-2-carboxamide
CID 17246801
N-(furan-2-ylmethyl)-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810576
4-[methyl(phenyl)sulfamoyl]-N-(pyridin-3-ylmethyl)benzamide
CID 4801676
5-fluoro-N-[(3-methoxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 9456291
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-propyl-1-benzothiophene-2-carboxamide
CID 92670479
5-[benzenesulfonyl(methyl)amino]-N-prop-2-enyl-1-benzothiophene-2-carboxamide
CID 50810295
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246848
5-[(4-chlorophenyl)sulfonyl-methylamino]-N-hydroxy-1-benzothiophene-2-carboxamide
CID 11234881
4-[(4-methoxyphenyl)sulfonyl-methylamino]-N-pyridin-3-ylbenzamide
CID 1242126
5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938718
4-(dimethylsulfamoyl)-N-(pyridin-3-ylmethyl)thiophene-2-carboxamide
CID 6503109
N-[[4-[(5-methoxy-3-pyridinyl)sulfonyl]phenyl]methyl]thieno[2,3-c]pyridine-2-carboxamide
CID 90012224

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide (CID 50810734) is 5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)NCc4cccnc4)cc3c2)cc1.
What is the InChIKey of 5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is KLHORKQKZWJPOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4S2/c1-26(32(28,29)20-8-6-19(30-2)7-9-20)18-5-10-21-17(12-18)13-22(31-21)23(27)25-15-16-4-3-11-24-14-16/h3-14H,15H2,1-2H3,(H,25,27).
What are the key properties of 5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide?
5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxyphenyl)sulfonyl-methylamino]-N-(pyridin-3-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 50810734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).