[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

C19H19NO3S — CID 9110341

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)C2(c3ccccc3)CC2)c1
InChIInChI=1S/C19H19NO3S/c1-24-16-9-5-8-15(12-16)20-17(21)13-23-18(22)19(10-11-19)14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,20,21)
InChIKeyGOHSYQHSSIOWJB-UHFFFAOYSA-N
MW341.43 g/mol
LogP3.62
Rot. Bonds6

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (PubChem CID 9110341) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
PubChem CID9110341
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
SMILESCSc1cccc(NC(=O)COC(=O)C2(c3ccccc3)CC2)c1
InChIInChI=1S/C19H19NO3S/c1-24-16-9-5-8-15(12-16)20-17(21)13-23-18(22)19(10-11-19)14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,20,21)
InChIKeyGOHSYQHSSIOWJB-UHFFFAOYSA-N
XLogP3.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]phenyl]-2-methylpropanoate
CID 145992194
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 3-phenylpropanoate
CID 2392760
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylacetate
CID 2090918
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2370618
[2-Oxo-2-(3-sulfamoylanilino)ethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 4014176
[2-[4-(Difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-phenylbutanoate
CID 4208027
[2-[3-(Dimethylsulfamoyl)anilino]-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 4550360
[2-[5-(Dimethylsulfamoyl)-2-methylanilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 16543203
[2-(4-Fluoroanilino)-2-oxoethyl] 2-phenylbutanoate
CID 4138997
[2-(4-Tert-butylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2337059
[2-(3-Methylsulfanylanilino)-2-oxoethyl] benzoate
CID 2684910
[2-(2-Methylsulfanylanilino)-2-oxoethyl] adamantane-1-carboxylate
CID 4300879

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate (CID 9110341) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is CSc1cccc(NC(=O)COC(=O)C2(c3ccccc3)CC2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
The InChIKey is GOHSYQHSSIOWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-24-16-9-5-8-15(12-16)20-17(21)13-23-18(22)19(10-11-19)14-6-3-2-4-7-14/h2-9,12H,10-11,13H2,1H3,(H,20,21).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 9110341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).