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

C19H19N3O2S — CID 135441412

IUPAC2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(C(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C19H19N3O2S/c1-4-13-5-7-14(8-6-13)15(23)10-25-19-21-17-16(18(24)22-19)11(2)9-12(3)20-17/h5-9H,4,10H2,1-3H3,(H,20,21,22,24)
InChIKeyNSQRJQKCKSGPSI-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.47
Rot. Bonds5

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

2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135441412) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135441412
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCCc1ccc(C(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1
InChIInChI=1S/C19H19N3O2S/c1-4-13-5-7-14(8-6-13)15(23)10-25-19-21-17-16(18(24)22-19)11(2)9-12(3)20-17/h5-9H,4,10H2,1-3H3,(H,20,21,22,24)
InChIKeyNSQRJQKCKSGPSI-UHFFFAOYSA-N
XLogP3.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135441412) is 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one is CCc1ccc(C(=O)CSc2nc3nc(C)cc(C)c3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is NSQRJQKCKSGPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-4-13-5-7-14(8-6-13)15(23)10-25-19-21-17-16(18(24)22-19)11(2)9-12(3)20-17/h5-9H,4,10H2,1-3H3,(H,20,21,22,24).
What are the key properties of 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one?
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 353.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-5,7-dimethyl-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135441412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).