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

C17H19NO3S2 — CID 7962866

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESCSc1ccccc1NC(=O)COC(=O)CCCc1cccs1
InChIInChI=1S/C17H19NO3S2/c1-22-15-9-3-2-8-14(15)18-16(19)12-21-17(20)10-4-6-13-7-5-11-23-13/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,18,19)
InChIKeyQKVVERZFIMEMHP-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.97
Rot. Bonds8

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

[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate (PubChem CID 7962866) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
PubChem CID7962866
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESCSc1ccccc1NC(=O)COC(=O)CCCc1cccs1
InChIInChI=1S/C17H19NO3S2/c1-22-15-9-3-2-8-14(15)18-16(19)12-21-17(20)10-4-6-13-7-5-11-23-13/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,18,19)
InChIKeyQKVVERZFIMEMHP-UHFFFAOYSA-N
XLogP3.97
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 ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-ethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962812
[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8532178
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962575
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962482
[2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962756
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962789
[2-[2-[cyclohexyl(methyl)sulfamoyl]anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 30108251
N-[2-(3-amino-3-oxopropyl)sulfanylphenyl]-4-thiophen-2-ylbutanamide
CID 56826258
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529533
[2-(2-methylsulfanylanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium
CID 8800916
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962504
[2-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962610

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate (CID 7962866) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate is CSc1ccccc1NC(=O)COC(=O)CCCc1cccs1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The InChIKey is QKVVERZFIMEMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c1-22-15-9-3-2-8-14(15)18-16(19)12-21-17(20)10-4-6-13-7-5-11-23-13/h2-3,5,7-9,11H,4,6,10,12H2,1H3,(H,18,19).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate has a molecular weight of 349.48 g/mol, XLogP of 3.97, 8 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] 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7962866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).