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

C17H16Cl2N2O3S — CID 9343700

IUPAC[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O3S/c1-21(9-11-5-6-13(18)14(19)8-11)15(22)10-24-17(23)12-4-3-7-20-16(12)25-2/h3-8H,9-10H2,1-2H3
InChIKeyXHXWWJKFZORCKB-UHFFFAOYSA-N
MW399.30 g/mol
LogP3.93
Rot. Bonds6

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

[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (PubChem CID 9343700) has the molecular formula C17H16Cl2N2O3S and a molecular weight of 399.30 g/mol. Its IUPAC name is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
PubChem CID9343700
Molecular FormulaC17H16Cl2N2O3S
Molecular Weight399.30 g/mol
Exact Mass398.03
IUPAC Name[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
SMILESCSc1ncccc1C(=O)OCC(=O)N(C)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2N2O3S/c1-21(9-11-5-6-13(18)14(19)8-11)15(22)10-24-17(23)12-4-3-7-20-16(12)25-2/h3-8H,9-10H2,1-2H3
InChIKeyXHXWWJKFZORCKB-UHFFFAOYSA-N
XLogP3.93
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-chlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765526
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289386
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-morpholin-4-ylpyridine-3-carboxylate
CID 35188399
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 1-amino-9,10-dioxoanthracene-2-carboxylate
CID 34089285
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 27867956
[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-(difluoromethylsulfanyl)pyridine-3-carboxylate
CID 55377587
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 34700977
2-(2-acetylphenoxy)-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide
CID 112795602
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 9200582
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 55397064
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 34193774
[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3382488

Frequently Asked Questions

What is the IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The IUPAC name of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate (CID 9343700) is [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate.
What is the SMILES notation for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The canonical SMILES for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is CSc1ncccc1C(=O)OCC(=O)N(C)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
The InChIKey is XHXWWJKFZORCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3S/c1-21(9-11-5-6-13(18)14(19)8-11)15(22)10-24-17(23)12-4-3-7-20-16(12)25-2/h3-8H,9-10H2,1-2H3.
What are the key properties of [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate?
[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate has a molecular weight of 399.30 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate is sourced from PubChem (CID 9343700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).