methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate

C26H24N2O5S2 — CID 28557273

IUPACmethyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)CCc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)ccc2s1
InChIInChI=1S/C26H24N2O5S2/c1-17-3-8-20(9-4-17)28-35(31,32)22-11-5-18(6-12-22)7-14-25(29)27-21-10-13-23-19(15-21)16-24(34-23)26(30)33-2/h3-6,8-13,15-16,28H,7,14H2,1-2H3,(H,27,29)
InChIKeyYKAVGLIWNVWTIK-UHFFFAOYSA-N
MW508.62 g/mol
LogP5.37
Rot. Bonds8

About methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate

methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate (PubChem CID 28557273) has the molecular formula C26H24N2O5S2 and a molecular weight of 508.62 g/mol. Its IUPAC name is methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
PubChem CID28557273
Molecular FormulaC26H24N2O5S2
Molecular Weight508.62 g/mol
Exact Mass508.11
IUPAC Namemethyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)CCc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)ccc2s1
InChIInChI=1S/C26H24N2O5S2/c1-17-3-8-20(9-4-17)28-35(31,32)22-11-5-18(6-12-22)7-14-25(29)27-21-10-13-23-19(15-21)16-24(34-23)26(30)33-2/h3-6,8-13,15-16,28H,7,14H2,1-2H3,(H,27,29)
InChIKeyYKAVGLIWNVWTIK-UHFFFAOYSA-N
XLogP5.37
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-[3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
CID 28556868
methyl 5-[[2-[4-[(4-methoxyphenyl)sulfamoyl]phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43873348
N-(3-methylphenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 126363159
methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28543490
N-(3-bromophenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 126367263
methyl 5-[[2-[4-(propan-2-ylsulfamoyl)phenoxy]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28552018
4-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]benzamide
CID 126368002
3-[4-[(4-methylphenyl)sulfamoyl]phenyl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 2234602
N-(2-methoxyphenyl)-3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanamide
CID 1254823
3-[4-[(4-methylphenyl)sulfamoyl]phenyl]-N-propan-2-ylpropanamide
CID 126356786
N-[3-[(4-fluorophenyl)sulfonylamino]-4-methoxyphenyl]-3-(4-methylphenyl)propanamide
CID 16580146
ethyl 5-[[4-(pyridin-4-ylsulfamoyl)benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 55626870

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate (CID 28557273) is methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)CCc3ccc(S(=O)(=O)Nc4ccc(C)cc4)cc3)ccc2s1.
What is the InChIKey of methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate?
The InChIKey is YKAVGLIWNVWTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S2/c1-17-3-8-20(9-4-17)28-35(31,32)22-11-5-18(6-12-22)7-14-25(29)27-21-10-13-23-19(15-21)16-24(34-23)26(30)33-2/h3-6,8-13,15-16,28H,7,14H2,1-2H3,(H,27,29).
What are the key properties of methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate?
methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate has a molecular weight of 508.62 g/mol, XLogP of 5.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28557273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).