[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

C17H17ClN2O3S — CID 8765526

IUPAC[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3S/c1-20(10-12-5-7-13(18)8-6-12)15(21)11-23-17(22)14-4-3-9-19-16(14)24-2/h3-9H,10-11H2,1-2H3
InChIKeyYDVPWEHLHPDUFT-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.27
Rot. Bonds6

About [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate

[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 8765526) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID8765526
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N(C)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClN2O3S/c1-20(10-12-5-7-13(18)8-6-12)15(21)11-23-17(22)14-4-3-9-19-16(14)24-2/h3-9H,10-11H2,1-2H3
InChIKeyYDVPWEHLHPDUFT-UHFFFAOYSA-N
XLogP3.27
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 9343700
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377587
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 8611441
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 18157997
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]pyridine-3-carboxylate
CID 31751013
N-[(4-chlorophenyl)methyl]-2-(5-chloroquinolin-8-yl)oxy-N-methylacetamide
CID 8716397
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 18080617
[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3382488
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8764903
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-morpholin-4-ylpyridine-3-carboxylate
CID 35188399
2-O-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505379
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 18080618

Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 8765526) is [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)N(C)Cc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is YDVPWEHLHPDUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-20(10-12-5-7-13(18)8-6-12)15(21)11-23-17(22)14-4-3-9-19-16(14)24-2/h3-9H,10-11H2,1-2H3.
What are the key properties of [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 364.85 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 8765526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).