methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate

C27H26N2O5S2 — CID 28543490

IUPACmethyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(C)cc3)ccc2s1
InChIInChI=1S/C27H26N2O5S2/c1-19-8-11-23(12-9-19)36(32,33)29(15-14-20-6-4-3-5-7-20)18-26(30)28-22-10-13-24-21(16-22)17-25(35-24)27(31)34-2/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,30)
InChIKeyKWXCZSKIXRLFNK-UHFFFAOYSA-N
MW522.65 g/mol
LogP4.87
Rot. Bonds9

About methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate

methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate (PubChem CID 28543490) has the molecular formula C27H26N2O5S2 and a molecular weight of 522.65 g/mol. Its IUPAC name is methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate
PubChem CID28543490
Molecular FormulaC27H26N2O5S2
Molecular Weight522.65 g/mol
Exact Mass522.13
IUPAC Namemethyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(C)cc3)ccc2s1
InChIInChI=1S/C27H26N2O5S2/c1-19-8-11-23(12-9-19)36(32,33)29(15-14-20-6-4-3-5-7-20)18-26(30)28-22-10-13-24-21(16-22)17-25(35-24)27(31)34-2/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,30)
InChIKeyKWXCZSKIXRLFNK-UHFFFAOYSA-N
XLogP4.87
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.65
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-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

N-(3-methylphenyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1232004
methyl 5-[3-[4-[(4-methylphenyl)sulfamoyl]phenyl]propanoylamino]-1-benzothiophene-2-carboxylate
CID 28557273
methyl 5-[[2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]acetyl]amino]-1-benzothiophene-2-carboxylate
CID 43872017
N-hydroxy-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 59105580
N-(2,5-dimethylphenyl)-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1141990
2-[(2,5-dimethylphenyl)sulfonyl-(2-phenylethyl)amino]-N-(4-methoxyphenyl)acetamide
CID 100782472
N-(3-bromophenyl)-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1360277
N-(3,4-dimethylphenyl)-2-[(2,5-dimethylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 100782385
2-[benzenesulfonyl(2-phenylethyl)amino]-N-(3,4-difluorophenyl)acetamide
CID 28543265
N-(3,4-difluorophenyl)-2-[(4-methoxy-3-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 28547639
N-(3-chloro-4-fluorophenyl)-2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 1331412
N-[2-methyl-5-(methylsulfamoyl)phenyl]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 100790047

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate (CID 28543490) is methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)CN(CCc3ccccc3)S(=O)(=O)c3ccc(C)cc3)ccc2s1.
What is the InChIKey of methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate?
The InChIKey is KWXCZSKIXRLFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O5S2/c1-19-8-11-23(12-9-19)36(32,33)29(15-14-20-6-4-3-5-7-20)18-26(30)28-22-10-13-24-21(16-22)17-25(35-24)27(31)34-2/h3-13,16-17H,14-15,18H2,1-2H3,(H,28,30).
What are the key properties of methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate?
methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate has a molecular weight of 522.65 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetyl]amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 28543490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).