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

C26H28N2O6S2 — CID 126155255

IUPACmethyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2
InChIInChI=1S/C26H28N2O6S2/c1-17-11-13-20(14-12-17)36(31,32)28(18-7-6-8-19(15-18)33-2)16-23(29)27-25-24(26(30)34-3)21-9-4-5-10-22(21)35-25/h6-8,11-15H,4-5,9-10,16H2,1-3H3,(H,27,29)
InChIKeyVFAWGJSTAWVIRY-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.56
Rot. Bonds8

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

methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 126155255) has the molecular formula C26H28N2O6S2 and a molecular weight of 528.65 g/mol. Its IUPAC name is methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID126155255
Molecular FormulaC26H28N2O6S2
Molecular Weight528.65 g/mol
Exact Mass528.14
IUPAC Namemethyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2
InChIInChI=1S/C26H28N2O6S2/c1-17-11-13-20(14-12-17)36(31,32)28(18-7-6-8-19(15-18)33-2)16-23(29)27-25-24(26(30)34-3)21-9-4-5-10-22(21)35-25/h6-8,11-15H,4-5,9-10,16H2,1-3H3,(H,27,29)
InChIKeyVFAWGJSTAWVIRY-UHFFFAOYSA-N
XLogP4.56
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[2-(3-methoxy-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
ethyl 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51345491
methyl 2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126118316
ethyl 2-[[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126117576
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-(4-fluoro-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 30269337
ethyl 2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126137906
methyl 2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126122109
ethyl 2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126119395
methyl 2-[4-(3-methoxy-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100734777
ethyl 2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126117930
ethyl 2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126145897

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 126155255) is methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)CN(c2cccc(OC)c2)S(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is VFAWGJSTAWVIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S2/c1-17-11-13-20(14-12-17)36(31,32)28(18-7-6-8-19(15-18)33-2)16-23(29)27-25-24(26(30)34-3)21-9-4-5-10-22(21)35-25/h6-8,11-15H,4-5,9-10,16H2,1-3H3,(H,27,29).
What are the key properties of methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 528.65 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 126155255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).