[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate

C18H15NO3S2 — CID 7489990

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C18H15NO3S2/c1-23-14-7-4-6-13(10-14)19-17(20)11-22-18(21)16-9-12-5-2-3-8-15(12)24-16/h2-10H,11H2,1H3,(H,19,20)
InChIKeyJNMWBPKWFBSVTR-UHFFFAOYSA-N
MW357.46 g/mol
LogP4.42
Rot. Bonds5

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate (PubChem CID 7489990) has the molecular formula C18H15NO3S2 and a molecular weight of 357.46 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
PubChem CID7489990
Molecular FormulaC18H15NO3S2
Molecular Weight357.46 g/mol
Exact Mass357.05
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)c2cc3ccccc3s2)c1
InChIInChI=1S/C18H15NO3S2/c1-23-14-7-4-6-13(10-14)19-17(20)11-22-18(21)16-9-12-5-2-3-8-15(12)24-16/h2-10H,11H2,1H3,(H,19,20)
InChIKeyJNMWBPKWFBSVTR-UHFFFAOYSA-N
XLogP4.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-methylsulfanylanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 7238986
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 46818282
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 2684879
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7284197
[2-(3-methylsulfanylanilino)-2-oxoethyl] quinoxaline-2-carboxylate
CID 30031478
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 7253243
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-methylsulfonylbenzoate
CID 18084982
[2-(2-acetylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887266
[2-oxo-2-(propan-2-ylamino)ethyl] 1-benzothiophene-2-carboxylate
CID 7887235
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865594
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-iodobenzoate
CID 2684929
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-phenoxybenzoate
CID 16521998

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate (CID 7489990) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate is CSc1cccc(NC(=O)COC(=O)c2cc3ccccc3s2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
The InChIKey is JNMWBPKWFBSVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S2/c1-23-14-7-4-6-13(10-14)19-17(20)11-22-18(21)16-9-12-5-2-3-8-15(12)24-16/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate has a molecular weight of 357.46 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7489990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).