5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide

C30H26N2O4S3 — CID 99938629

IUPAC5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccccc4Sc4ccccc4)cc3c2)cc1C
InChIInChI=1S/C30H26N2O4S3/c1-20-17-24(14-15-26(20)36-3)39(34,35)32(2)22-13-16-27-21(18-22)19-29(38-27)30(33)31-25-11-7-8-12-28(25)37-23-9-5-4-6-10-23/h4-19H,1-3H3,(H,31,33)
InChIKeyXKSDRVUZRIXZOM-UHFFFAOYSA-N
MW574.75 g/mol
LogP7.45
Rot. Bonds8

About 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide

5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 99938629) has the molecular formula C30H26N2O4S3 and a molecular weight of 574.75 g/mol. Its IUPAC name is 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID99938629
Molecular FormulaC30H26N2O4S3
Molecular Weight574.75 g/mol
Exact Mass574.11
IUPAC Name5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccccc4Sc4ccccc4)cc3c2)cc1C
InChIInChI=1S/C30H26N2O4S3/c1-20-17-24(14-15-26(20)36-3)39(34,35)32(2)22-13-16-27-21(18-22)19-29(38-27)30(33)31-25-11-7-8-12-28(25)37-23-9-5-4-6-10-23/h4-19H,1-3H3,(H,31,33)
InChIKeyXKSDRVUZRIXZOM-UHFFFAOYSA-N
XLogP7.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.75
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxy-5-methylphenyl)-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670528
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 92670546
N-[(2R)-butan-2-yl]-5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670483
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-propyl-1-benzothiophene-2-carboxamide
CID 92670479
5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938771
5-[(3-chloro-4-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938718
5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
CID 99938848
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,5-dimethoxyphenyl)-1-benzothiophene-2-carboxamide
CID 17246848
N-(2-ethylphenyl)-5-[methyl-(4-methylphenyl)sulfonylamino]-1-benzothiophene-2-carboxamide
CID 50810758
5-[(4-bromophenyl)sulfonyl-methylamino]-N-(2-chlorophenyl)-1-benzothiophene-2-carboxamide
CID 17246826
N-(2-ethoxyphenyl)-5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-1-benzothiophene-2-carboxamide
CID 92670658
5-[benzenesulfonyl(methyl)amino]-N-(3,5-dimethylphenyl)-1-benzothiophene-2-carboxamide
CID 50810511

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide (CID 99938629) is 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide is COc1ccc(S(=O)(=O)N(C)c2ccc3sc(C(=O)Nc4ccccc4Sc4ccccc4)cc3c2)cc1C.
What is the InChIKey of 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is XKSDRVUZRIXZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O4S3/c1-20-17-24(14-15-26(20)36-3)39(34,35)32(2)22-13-16-27-21(18-22)19-29(38-27)30(33)31-25-11-7-8-12-28(25)37-23-9-5-4-6-10-23/h4-19H,1-3H3,(H,31,33).
What are the key properties of 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide?
5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 574.75 g/mol, XLogP of 7.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-(2-phenylsulfanylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 99938629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).