3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one

C11H13N3OS — CID 122150073

IUPAC3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCCSCCn1cnc2cnccc2c1=O
InChIInChI=1S/C11H13N3OS/c1-2-16-6-5-14-8-13-10-7-12-4-3-9(10)11(14)15/h3-4,7-8H,2,5-6H2,1H3
InChIKeyNXMSJQVZBVOLFB-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.54
Rot. Bonds4

About 3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one

3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one (PubChem CID 122150073) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one
PubChem CID122150073
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one
SMILESCCSCCn1cnc2cnccc2c1=O
InChIInChI=1S/C11H13N3OS/c1-2-16-6-5-14-8-13-10-7-12-4-3-9(10)11(14)15/h3-4,7-8H,2,5-6H2,1H3
InChIKeyNXMSJQVZBVOLFB-UHFFFAOYSA-N
XLogP1.54
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one (CID 122150073) is 3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one is CCSCCn1cnc2cnccc2c1=O.
What is the InChIKey of 3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is NXMSJQVZBVOLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-2-16-6-5-14-8-13-10-7-12-4-3-9(10)11(14)15/h3-4,7-8H,2,5-6H2,1H3.
What are the key properties of 3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one?
3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 235.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 122150073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).