ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate

C19H16ClNO3S2 — CID 8699840

IUPACethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C19H16ClNO3S2/c1-2-24-19(23)17-14-5-3-4-6-15(14)26-18(17)21-16(22)11-25-13-9-7-12(20)8-10-13/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyJTSUJJCZCHSLJS-UHFFFAOYSA-N
MW405.93 g/mol
LogP5.46
Rot. Bonds6

About ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 8699840) has the molecular formula C19H16ClNO3S2 and a molecular weight of 405.93 g/mol. Its IUPAC name is ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID8699840
Molecular FormulaC19H16ClNO3S2
Molecular Weight405.93 g/mol
Exact Mass405.03
IUPAC Nameethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CSc2ccc(Cl)cc2)sc2ccccc12
InChIInChI=1S/C19H16ClNO3S2/c1-2-24-19(23)17-14-5-3-4-6-15(14)26-18(17)21-16(22)11-25-13-9-7-12(20)8-10-13/h3-10H,2,11H2,1H3,(H,21,22)
InChIKeyJTSUJJCZCHSLJS-UHFFFAOYSA-N
XLogP5.46
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.93
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate
CID 7545545
ethyl 4-(1,3-benzothiazol-2-yl)-5-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-3-methylthiophene-2-carboxylate
CID 16874660
ethyl 2-[[2-(benzenesulfonyl)acetyl]amino]-1-benzothiophene-3-carboxylate
CID 7673259
ethyl 2-(cyclopropanecarbonylamino)-1-benzothiophene-3-carboxylate
CID 5201131
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7546117
ethyl 2-[[2-(4-methylphenyl)sulfonylacetyl]amino]-1-benzothiophene-3-carboxylate
CID 7673266
ethyl 2-[(2-chloropyridine-3-carbonyl)amino]-1-benzothiophene-3-carboxylate
CID 4098664
ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
ethyl 2-[2-(2,4-dichlorophenoxy)propanoylamino]-1-benzothiophene-3-carboxylate
CID 5128620
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
ethyl 4,5-dimethyl-2-(3-phenylsulfanylpropanoylamino)thiophene-3-carboxylate
CID 2473560
butyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-1-benzothiophene-3-carboxylate
CID 3363175

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate (CID 8699840) is ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CSc2ccc(Cl)cc2)sc2ccccc12.
What is the InChIKey of ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is JTSUJJCZCHSLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO3S2/c1-2-24-19(23)17-14-5-3-4-6-15(14)26-18(17)21-16(22)11-25-13-9-7-12(20)8-10-13/h3-10H,2,11H2,1H3,(H,21,22).
What are the key properties of ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 405.93 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 8699840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).