ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C20H23NO5S2 — CID 2222334

IUPACethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2
InChIInChI=1S/C20H23NO5S2/c1-3-26-20(23)18-15-6-4-5-7-16(15)27-19(18)21-17(22)12-28(24,25)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3,(H,21,22)
InChIKeyCGYRYLQUMOSLFO-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.52
Rot. Bonds6

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

ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2222334) has the molecular formula C20H23NO5S2 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2222334
Molecular FormulaC20H23NO5S2
Molecular Weight421.54 g/mol
Exact Mass421.10
IUPAC Nameethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2
InChIInChI=1S/C20H23NO5S2/c1-3-26-20(23)18-15-6-4-5-7-16(15)27-19(18)21-17(22)12-28(24,25)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3,(H,21,22)
InChIKeyCGYRYLQUMOSLFO-UHFFFAOYSA-N
XLogP3.52
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2203001
ethyl 2-[[2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfonyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5173968
ethyl 2-[[2-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4543347
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(4-methylphenyl)sulfonylacetamide
CID 7543767
methyl 2-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7543956
ethyl 2-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 16837948
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-[3-(4-methoxyphenyl)sulfonylpropanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 41323826
ethyl 2-[[2-[2-methyl-5-[(4-methylphenyl)sulfamoyl]benzoyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 25043879
ethyl 2-[[2-(4-methylsulfonylbenzoyl)oxyacetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2670520
ethyl 2-(3-oxobutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 15483436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2222334) is ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(C)cc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is CGYRYLQUMOSLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S2/c1-3-26-20(23)18-15-6-4-5-7-16(15)27-19(18)21-17(22)12-28(24,25)14-10-8-13(2)9-11-14/h8-11H,3-7,12H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2222334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).