2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one

C17H14ClN3O2S — CID 135488914

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(=O)[nH]c(SCC(=O)c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C17H14ClN3O2S/c1-9-7-10(2)19-15-14(9)16(23)21-17(20-15)24-8-13(22)11-3-5-12(18)6-4-11/h3-7H,8H2,1-2H3,(H,19,20,21,23)
InChIKeyICZKPQWUHBSIEC-UHFFFAOYSA-N
MW359.84 g/mol
LogP3.56
Rot. Bonds4

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135488914) has the molecular formula C17H14ClN3O2S and a molecular weight of 359.84 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135488914
Molecular FormulaC17H14ClN3O2S
Molecular Weight359.84 g/mol
Exact Mass359.05
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cc(C)c2c(=O)[nH]c(SCC(=O)c3ccc(Cl)cc3)nc2n1
InChIInChI=1S/C17H14ClN3O2S/c1-9-7-10(2)19-15-14(9)16(23)21-17(20-15)24-8-13(22)11-3-5-12(18)6-4-11/h3-7H,8H2,1-2H3,(H,19,20,21,23)
InChIKeyICZKPQWUHBSIEC-UHFFFAOYSA-N
XLogP3.56
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.84
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135488914) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one is Cc1cc(C)c2c(=O)[nH]c(SCC(=O)c3ccc(Cl)cc3)nc2n1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is ICZKPQWUHBSIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3O2S/c1-9-7-10(2)19-15-14(9)16(23)21-17(20-15)24-8-13(22)11-3-5-12(18)6-4-11/h3-7H,8H2,1-2H3,(H,19,20,21,23).
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 359.84 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135488914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).