[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

C17H16ClNO4S2 — CID 7618205

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESCSc1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H16ClNO4S2/c1-24-13-5-3-2-4-11(13)19-16(21)10-23-17(22)9-6-12(20)14-7-8-15(18)25-14/h2-5,7-8H,6,9-10H2,1H3,(H,19,21)
InChIKeySWSRNZMAWXIJTR-UHFFFAOYSA-N
MW397.91 g/mol
LogP4.27
Rot. Bonds8

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (PubChem CID 7618205) has the molecular formula C17H16ClNO4S2 and a molecular weight of 397.91 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
PubChem CID7618205
Molecular FormulaC17H16ClNO4S2
Molecular Weight397.91 g/mol
Exact Mass397.02
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
SMILESCSc1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C17H16ClNO4S2/c1-24-13-5-3-2-4-11(13)19-16(21)10-23-17(22)9-6-12(20)14-7-8-15(18)25-14/h2-5,7-8H,6,9-10H2,1H3,(H,19,21)
InChIKeySWSRNZMAWXIJTR-UHFFFAOYSA-N
XLogP4.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238274
[2-(2-acetylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583449
[2-(2-bromoanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 42967054
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238018
[2-(3-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238266
[2-(3-acetylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7238256
(2-benzamido-2-oxoethyl) 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583505
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583346
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-oxo-4-(4-propylphenyl)butanoate
CID 7265443
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7583413
[2-[(3-tert-butyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate
CID 7644829
[2-(2-methylsulfanylanilino)-2-oxoethyl] 3-[(4-chlorobenzoyl)amino]propanoate
CID 7827400

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate (CID 7618205) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is CSc1ccccc1NC(=O)COC(=O)CCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
The InChIKey is SWSRNZMAWXIJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4S2/c1-24-13-5-3-2-4-11(13)19-16(21)10-23-17(22)9-6-12(20)14-7-8-15(18)25-14/h2-5,7-8H,6,9-10H2,1H3,(H,19,21).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate has a molecular weight of 397.91 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-(5-chlorothiophen-2-yl)-4-oxobutanoate is sourced from PubChem (CID 7618205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).