ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate

C20H19NO5S2 — CID 7673266

IUPACethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(C)cc2)sc2ccccc12
InChIInChI=1S/C20H19NO5S2/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/h4-11H,3,12H2,1-2H3,(H,21,22)
InChIKeyOZYLRJLZBBSVMK-UHFFFAOYSA-N
MW417.51 g/mol
LogP3.80
Rot. Bonds6

About ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 7673266) has the molecular formula C20H19NO5S2 and a molecular weight of 417.51 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID7673266
Molecular FormulaC20H19NO5S2
Molecular Weight417.51 g/mol
Exact Mass417.07
IUPAC Nameethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(C)cc2)sc2ccccc12
InChIInChI=1S/C20H19NO5S2/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/h4-11H,3,12H2,1-2H3,(H,21,22)
InChIKeyOZYLRJLZBBSVMK-UHFFFAOYSA-N
XLogP3.80
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate
CID 7673259
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2222334
ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 8699840
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
3-O-ethyl 6-O-methyl 2-[[2-(benzenesulfonyl)acetyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 41018064
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfonylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874661
N-[5-(ethoxymethyl)-1,3,4-thiadiazol-2-yl]-2-(4-methylphenyl)sulfonylacetamide
CID 6493240
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1,3-benzothiazole-6-carboxylate
CID 41151414
ethyl 2-(2-nitroanilino)-1-benzothiophene-3-carboxylate
CID 18422189

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate (CID 7673266) is ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CS(=O)(=O)c2ccc(C)cc2)sc2ccccc12.
What is the InChIKey of ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is OZYLRJLZBBSVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5S2/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/h4-11H,3,12H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 3.80, 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]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7673266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).