[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate

C17H19NO3S2 — CID 29155630

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C17H19NO3S2/c1-13-4-6-14(7-5-13)23-10-8-17(20)21-12-16(19)18-11-15-3-2-9-22-15/h2-7,9H,8,10-12H2,1H3,(H,18,19)
InChIKeyLWWTUEXNWOIRAB-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.40
Rot. Bonds8

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate (PubChem CID 29155630) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
PubChem CID29155630
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(SCCC(=O)OCC(=O)NCc2cccs2)cc1
InChIInChI=1S/C17H19NO3S2/c1-13-4-6-14(7-5-13)23-10-8-17(20)21-12-16(19)18-11-15-3-2-9-22-15/h2-7,9H,8,10-12H2,1H3,(H,18,19)
InChIKeyLWWTUEXNWOIRAB-UHFFFAOYSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(4-methoxyphenyl)sulfanylacetate
CID 8549305
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2583503
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24979227
[2-[2-(4-chlorophenyl)sulfanylethylamino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 8861846
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2458106
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 16531150
(2-amino-2-oxoethyl) 3-(4-methylphenyl)sulfanylpropanoate
CID 2583585
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855148
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855932
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(4-fluorophenyl)-4-oxobutanoate
CID 2555289
bis[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] (E)-but-2-enedioate
CID 35700522
[2-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate (CID 29155630) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(SCCC(=O)OCC(=O)NCc2cccs2)cc1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is LWWTUEXNWOIRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-13-4-6-14(7-5-13)23-10-8-17(20)21-12-16(19)18-11-15-3-2-9-22-15/h2-7,9H,8,10-12H2,1H3,(H,18,19).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 349.48 g/mol, XLogP of 3.40, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 29155630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).