5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide

C25H24N2O5S2 — CID 92670656

IUPAC5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4cc(C)ccc4OC)ccc3s2)c1
InChIInChI=1S/C25H24N2O5S2/c1-16-8-10-21(32-4)24(12-16)34(29,30)27(2)19-9-11-22-17(13-19)14-23(33-22)25(28)26-18-6-5-7-20(15-18)31-3/h5-15H,1-4H3,(H,26,28)
InChIKeyPIPKVTWCSHZJIL-UHFFFAOYSA-N
MW496.61 g/mol
LogP5.30
Rot. Bonds7

About 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide

5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 92670656) has the molecular formula C25H24N2O5S2 and a molecular weight of 496.61 g/mol. Its IUPAC name is 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID92670656
Molecular FormulaC25H24N2O5S2
Molecular Weight496.61 g/mol
Exact Mass496.11
IUPAC Name5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1cccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4cc(C)ccc4OC)ccc3s2)c1
InChIInChI=1S/C25H24N2O5S2/c1-16-8-10-21(32-4)24(12-16)34(29,30)27(2)19-9-11-22-17(13-19)14-23(33-22)25(28)26-18-6-5-7-20(15-18)31-3/h5-15H,1-4H3,(H,26,28)
InChIKeyPIPKVTWCSHZJIL-UHFFFAOYSA-N
XLogP5.30
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.61
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938848
ethyl 4-[[5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carbonyl]amino]benzoate
CID 99938827
N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670658
N-benzhydryl-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 99938854
N-[(2S)-butan-2-yl]-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670616
5-[ethyl(methylsulfonyl)amino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 50810536
N-(2-methoxy-5-methylphenyl)-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670528
N-(3-methoxyphenyl)-3-[methyl-(4-methylphenyl)sulfamoyl]thiophene-2-carboxamide
CID 53061744
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 92670546
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246848
5-amino-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide
CID 61092431
5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938718

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide (CID 92670656) is 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide is COc1cccc(NC(=O)c2cc3cc(N(C)S(=O)(=O)c4cc(C)ccc4OC)ccc3s2)c1.
What is the InChIKey of 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is PIPKVTWCSHZJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O5S2/c1-16-8-10-21(32-4)24(12-16)34(29,30)27(2)19-9-11-22-17(13-19)14-23(33-22)25(28)26-18-6-5-7-20(15-18)31-3/h5-15H,1-4H3,(H,26,28).
What are the key properties of 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide?
5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 496.61 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(3-methoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 92670656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).