methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C31H30N2O5S2 — CID 3642427

IUPACmethyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2
InChIInChI=1S/C31H30N2O5S2/c1-21-16-18-23(19-17-21)40(36,37)33(20-22-10-4-3-5-11-22)26-14-8-6-12-24(26)29(34)32-30-28(31(35)38-2)25-13-7-9-15-27(25)39-30/h3-6,8,10-12,14,16-19H,7,9,13,15,20H2,1-2H3,(H,32,34)
InChIKeyVDGDSKLTUAJPGG-UHFFFAOYSA-N
MW574.72 g/mol
LogP6.37
Rot. Bonds8

About methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3642427) has the molecular formula C31H30N2O5S2 and a molecular weight of 574.72 g/mol. Its IUPAC name is methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3642427
Molecular FormulaC31H30N2O5S2
Molecular Weight574.72 g/mol
Exact Mass574.16
IUPAC Namemethyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2
InChIInChI=1S/C31H30N2O5S2/c1-21-16-18-23(19-17-21)40(36,37)33(20-22-10-4-3-5-11-22)26-14-8-6-12-24(26)29(34)32-30-28(31(35)38-2)25-13-7-9-15-27(25)39-30/h3-6,8,10-12,14,16-19H,7,9,13,15,20H2,1-2H3,(H,32,34)
InChIKeyVDGDSKLTUAJPGG-UHFFFAOYSA-N
XLogP6.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.72
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-[benzenesulfonyl(benzyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126125380
methyl 2-[[2-[benzyl-(4-methoxyphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126125049
methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126121502
methyl 2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126139404
methyl 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126122109
methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126118316
ethyl 2-[[4-[benzyl(propan-2-yl)sulfamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 16833602
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-cyclopentylbenzamide
CID 1108722
methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126155255
methyl 2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1312653
methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 23884284
methyl 2-[[4-(diethylsulfamoyl)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 23964322

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3642427) is methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2ccccc2N(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VDGDSKLTUAJPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5S2/c1-21-16-18-23(19-17-21)40(36,37)33(20-22-10-4-3-5-11-22)26-14-8-6-12-24(26)29(34)32-30-28(31(35)38-2)25-13-7-9-15-27(25)39-30/h3-6,8,10-12,14,16-19H,7,9,13,15,20H2,1-2H3,(H,32,34).
What are the key properties of methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 574.72 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3642427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).