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

C30H26N2O5S2 — CID 99938848

IUPAC5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3ccccc3Oc3ccccc3)cc2c1
InChIInChI=1S/C30H26N2O5S2/c1-20-13-15-26(36-3)29(17-20)39(34,35)32(2)22-14-16-27-21(18-22)19-28(38-27)30(33)31-24-11-7-8-12-25(24)37-23-9-5-4-6-10-23/h4-19H,1-3H3,(H,31,33)
InChIKeyDNSWQMNTVZACTF-UHFFFAOYSA-N
MW558.68 g/mol
LogP7.09
Rot. Bonds8

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

5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 99938848) has the molecular formula C30H26N2O5S2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
PubChem CID99938848
Molecular FormulaC30H26N2O5S2
Molecular Weight558.68 g/mol
Exact Mass558.13
IUPAC Name5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3ccccc3Oc3ccccc3)cc2c1
InChIInChI=1S/C30H26N2O5S2/c1-20-13-15-26(36-3)29(17-20)39(34,35)32(2)22-14-16-27-21(18-22)19-28(38-27)30(33)31-24-11-7-8-12-25(24)37-23-9-5-4-6-10-23/h4-19H,1-3H3,(H,31,33)
InChIKeyDNSWQMNTVZACTF-UHFFFAOYSA-N
XLogP7.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide (CID 99938848) is 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide is COc1ccc(C)cc1S(=O)(=O)N(C)c1ccc2sc(C(=O)Nc3ccccc3Oc3ccccc3)cc2c1.
What is the InChIKey of 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is DNSWQMNTVZACTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O5S2/c1-20-13-15-26(36-3)29(17-20)39(34,35)32(2)22-14-16-27-21(18-22)19-28(38-27)30(33)31-24-11-7-8-12-25(24)37-23-9-5-4-6-10-23/h4-19H,1-3H3,(H,31,33).
What are the key properties of 5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide?
5-[(2-methoxy-5-methylphenyl)sulfonyl-methylamino]-N-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 7.09, 8 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-(2-phenoxyphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 99938848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).