5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid

C14H11ClN2O3S — CID 91290565

IUPAC5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(CC(=O)c2ccccc2Cl)c(C(=O)O)n1
InChIInChI=1S/C14H11ClN2O3S/c1-21-14-16-7-8(12(17-14)13(19)20)6-11(18)9-4-2-3-5-10(9)15/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyICXLDFOPLOYNGZ-UHFFFAOYSA-N
MW322.77 g/mol
LogP2.98
Rot. Bonds5

About 5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid

5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid (PubChem CID 91290565) has the molecular formula C14H11ClN2O3S and a molecular weight of 322.77 g/mol. Its IUPAC name is 5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
PubChem CID91290565
Molecular FormulaC14H11ClN2O3S
Molecular Weight322.77 g/mol
Exact Mass322.02
IUPAC Name5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid
SMILESCSc1ncc(CC(=O)c2ccccc2Cl)c(C(=O)O)n1
InChIInChI=1S/C14H11ClN2O3S/c1-21-14-16-7-8(12(17-14)13(19)20)6-11(18)9-4-2-3-5-10(9)15/h2-5,7H,6H2,1H3,(H,19,20)
InChIKeyICXLDFOPLOYNGZ-UHFFFAOYSA-N
XLogP2.98
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.77
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-(2,2-diphenylpropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653889
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457
ethyl 4-[1-(3-chloro-2-fluorophenyl)ethenyl]-2-methylsulfanylpyrimidine-5-carboxylate
CID 171524428
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 43047382
1-(2-chlorophenyl)-2-(2,3-dichlorophenyl)ethanone
CID 107307846
5-chloro-2-methylsulfanyl-N'-(2-nitrobenzoyl)pyrimidine-4-carbohydrazide
CID 35572798
N,N-dibenzyl-4-chloro-2-methylsulfanylpyrimidine-5-carboxamide
CID 18858760
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)-methylamino]acetic acid
CID 43356366
1-(2-chlorophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 60722815
2-methylsulfanyl-4-phenylsulfanylpyrimidine-5-carboxylic acid
CID 100594215
5-chloro-N-[(2,4-dimethylphenyl)methyl]-2-methylsulfanylpyrimidine-4-carboxamide
CID 46590925
5-chloro-N-(9H-fluoren-9-yl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 3313146

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid?
The IUPAC name of 5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid (CID 91290565) is 5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid?
The canonical SMILES for 5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid is CSc1ncc(CC(=O)c2ccccc2Cl)c(C(=O)O)n1.
What is the InChIKey of 5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid?
The InChIKey is ICXLDFOPLOYNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O3S/c1-21-14-16-7-8(12(17-14)13(19)20)6-11(18)9-4-2-3-5-10(9)15/h2-5,7H,6H2,1H3,(H,19,20).
What are the key properties of 5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid?
5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid has a molecular weight of 322.77 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chlorophenyl)-2-oxoethyl]-2-methylsulfanylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 91290565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).