[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

C17H17NO4S2 — CID 7891018

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCSc1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C17H17NO4S2/c1-23-13-5-2-4-12(10-13)18-16(20)11-22-17(21)8-7-14(19)15-6-3-9-24-15/h2-6,9-10H,7-8,11H2,1H3,(H,18,20)
InChIKeyUUDMAEYAAOVKDC-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.61
Rot. Bonds8

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (PubChem CID 7891018) has the molecular formula C17H17NO4S2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
PubChem CID7891018
Molecular FormulaC17H17NO4S2
Molecular Weight363.46 g/mol
Exact Mass363.06
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
SMILESCSc1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1
InChIInChI=1S/C17H17NO4S2/c1-23-13-5-2-4-12(10-13)18-16(20)11-22-17(21)8-7-14(19)15-6-3-9-24-15/h2-6,9-10H,7-8,11H2,1H3,(H,18,20)
InChIKeyUUDMAEYAAOVKDC-UHFFFAOYSA-N
XLogP3.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-oxo-2-(3-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 3297690
ethyl 4-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]benzoate
CID 2465519
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800136
[2-(2-methylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800079
[2-oxo-2-[2-[[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxyacetyl]amino]ethylamino]ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 16540287
[2-(3-methylsulfanylanilino)-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 31837897
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7603730
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 7904878
[2-(3-methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 5056388
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7891014
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-imidazo[2,1-b][1,3]thiazol-6-ylacetate
CID 3946811
propyl 4-oxo-4-thiophen-2-ylbutanoate
CID 78788503

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate (CID 7891018) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is CSc1cccc(NC(=O)COC(=O)CCC(=O)c2cccs2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
The InChIKey is UUDMAEYAAOVKDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S2/c1-23-13-5-2-4-12(10-13)18-16(20)11-22-17(21)8-7-14(19)15-6-3-9-24-15/h2-6,9-10H,7-8,11H2,1H3,(H,18,20).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate has a molecular weight of 363.46 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7891018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).