[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

C15H15NO3S2 — CID 2355399

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCSc1ccccc1NC(=O)COC(=O)Cc1ccsc1
InChIInChI=1S/C15H15NO3S2/c1-20-13-5-3-2-4-12(13)16-14(17)9-19-15(18)8-11-6-7-21-10-11/h2-7,10H,8-9H2,1H3,(H,16,17)
InChIKeyNIGDEQHGVHBJBB-UHFFFAOYSA-N
MW321.42 g/mol
LogP3.19
Rot. Bonds6

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2355399) has the molecular formula C15H15NO3S2 and a molecular weight of 321.42 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2355399
Molecular FormulaC15H15NO3S2
Molecular Weight321.42 g/mol
Exact Mass321.05
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESCSc1ccccc1NC(=O)COC(=O)Cc1ccsc1
InChIInChI=1S/C15H15NO3S2/c1-20-13-5-3-2-4-12(13)16-14(17)9-19-15(18)8-11-6-7-21-10-11/h2-7,10H,8-9H2,1H3,(H,16,17)
InChIKeyNIGDEQHGVHBJBB-UHFFFAOYSA-N
XLogP3.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2355399) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is CSc1ccccc1NC(=O)COC(=O)Cc1ccsc1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is NIGDEQHGVHBJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3S2/c1-20-13-5-3-2-4-12(13)16-14(17)9-19-15(18)8-11-6-7-21-10-11/h2-7,10H,8-9H2,1H3,(H,16,17).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 321.42 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2355399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).