[2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate

C19H18ClNO3S — CID 8589580

IUPAC[2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESCSc1ccccc1NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClNO3S/c1-25-16-5-3-2-4-15(16)21-17(22)12-24-18(23)19(10-11-19)13-6-8-14(20)9-7-13/h2-9H,10-12H2,1H3,(H,21,22)
InChIKeyKQQAOJASMAQYEX-UHFFFAOYSA-N
MW375.88 g/mol
LogP4.28
Rot. Bonds6

About [2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate

[2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate (PubChem CID 8589580) has the molecular formula C19H18ClNO3S and a molecular weight of 375.88 g/mol. Its IUPAC name is [2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
PubChem CID8589580
Molecular FormulaC19H18ClNO3S
Molecular Weight375.88 g/mol
Exact Mass375.07
IUPAC Name[2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
SMILESCSc1ccccc1NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C19H18ClNO3S/c1-25-16-5-3-2-4-15(16)21-17(22)12-24-18(23)19(10-11-19)13-6-8-14(20)9-7-13/h2-9H,10-12H2,1H3,(H,21,22)
InChIKeyKQQAOJASMAQYEX-UHFFFAOYSA-N
XLogP4.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.88
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589533
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589539
[2-(4-chloroanilino)-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588474
[2-(3-acetamidoanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589110
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8589689
[2-(2,4-difluoroanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7996261
[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 27893749
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 1-phenylcyclopentane-1-carboxylate
CID 8611135
[2-(2,6-diethylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2353652
[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8588492
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 7521106
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866426

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of [2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate (CID 8589580) is [2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for [2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for [2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate is CSc1ccccc1NC(=O)COC(=O)C1(c2ccc(Cl)cc2)CC1.
What is the InChIKey of [2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is KQQAOJASMAQYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3S/c1-25-16-5-3-2-4-15(16)21-17(22)12-24-18(23)19(10-11-19)13-6-8-14(20)9-7-13/h2-9H,10-12H2,1H3,(H,21,22).
What are the key properties of [2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate?
[2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 375.88 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylsulfanylanilino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 8589580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).