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

C23H29N3O6S2 — CID 30269325

IUPACethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(c2ccc(C(=O)N(C)C)cc2)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C23H29N3O6S2/c1-5-32-23(29)20-17-8-6-7-9-18(17)33-21(20)24-19(27)14-26(34(4,30)31)16-12-10-15(11-13-16)22(28)25(2)3/h10-13H,5-9,14H2,1-4H3,(H,24,27)
InChIKeyAGFPQWGQHNLOBV-UHFFFAOYSA-N
MW507.63 g/mol
LogP2.91
Rot. Bonds8

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

ethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 30269325) has the molecular formula C23H29N3O6S2 and a molecular weight of 507.63 g/mol. Its IUPAC name is ethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID30269325
Molecular FormulaC23H29N3O6S2
Molecular Weight507.63 g/mol
Exact Mass507.15
IUPAC Nameethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(c2ccc(C(=O)N(C)C)cc2)S(C)(=O)=O)sc2c1CCCC2
InChIInChI=1S/C23H29N3O6S2/c1-5-32-23(29)20-17-8-6-7-9-18(17)33-21(20)24-19(27)14-26(34(4,30)31)16-12-10-15(11-13-16)22(28)25(2)3/h10-13H,5-9,14H2,1-4H3,(H,24,27)
InChIKeyAGFPQWGQHNLOBV-UHFFFAOYSA-N
XLogP2.91
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.63
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 982391
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-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126145897
ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126181621
ethyl 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2203001
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-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3959654
ethyl 2-[[2-(3-chloro-N-(4-chlorophenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126119395
ethyl 2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21367768
ethyl 2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51345491
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-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 30269325) is ethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN(c2ccc(C(=O)N(C)C)cc2)S(C)(=O)=O)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AGFPQWGQHNLOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O6S2/c1-5-32-23(29)20-17-8-6-7-9-18(17)33-21(20)24-19(27)14-26(34(4,30)31)16-12-10-15(11-13-16)22(28)25(2)3/h10-13H,5-9,14H2,1-4H3,(H,24,27).
What are the key properties of ethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[4-(dimethylcarbamoyl)-N-methylsulfonylanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 30269325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).