methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C27H30N2O5S2 — CID 126121502

IUPACmethyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCc1ccccc1N(CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30N2O5S2/c1-4-19-9-5-7-11-22(19)29(36(32,33)20-15-13-18(2)14-16-20)17-24(30)28-26-25(27(31)34-3)21-10-6-8-12-23(21)35-26/h5,7,9,11,13-16H,4,6,8,10,12,17H2,1-3H3,(H,28,30)
InChIKeyKUYLFAWKKYMNLU-UHFFFAOYSA-N
MW526.68 g/mol
LogP5.12
Rot. Bonds8

About methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126121502) has the molecular formula C27H30N2O5S2 and a molecular weight of 526.68 g/mol. Its IUPAC name is methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126121502
Molecular FormulaC27H30N2O5S2
Molecular Weight526.68 g/mol
Exact Mass526.16
IUPAC Namemethyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCc1ccccc1N(CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C27H30N2O5S2/c1-4-19-9-5-7-11-22(19)29(36(32,33)20-15-13-18(2)14-16-20)17-24(30)28-26-25(27(31)34-3)21-10-6-8-12-23(21)35-26/h5,7,9,11,13-16H,4,6,8,10,12,17H2,1-3H3,(H,28,30)
InChIKeyKUYLFAWKKYMNLU-UHFFFAOYSA-N
XLogP5.12
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

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
methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126155255
ethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126178968
ethyl 2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126116314
methyl 2-[[2-[benzyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3642427
methyl 2-[[2-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30269337
ethyl 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126145897
ethyl 2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4261979
ethyl 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2203001
methyl 2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126128414

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126121502) is methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCc1ccccc1N(CC(=O)Nc1sc2c(c1C(=O)OC)CCCC2)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is KUYLFAWKKYMNLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S2/c1-4-19-9-5-7-11-22(19)29(36(32,33)20-15-13-18(2)14-16-20)17-24(30)28-26-25(27(31)34-3)21-10-6-8-12-23(21)35-26/h5,7,9,11,13-16H,4,6,8,10,12,17H2,1-3H3,(H,28,30).
What are the key properties of methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 526.68 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126121502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).