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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-piperidin-1-ylethyl)pyrido[3,4-d]pyrimidin-4-one
CID 99841378
3-(pyridin-2-ylmethyl)pyrido[3,4-d]pyrimidin-4-one
CID 91650448
6-amino-3-(3-ethylsulfanylpropyl)quinazolin-4-one
CID 113473546
N-benzyl-N-[2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)ethyl]methanesulfonamide
CID 122145354
3-(2-methoxyethyl)pyrido[4,3-d]pyrimidin-4-one
CID 39817833
3-(2-hydroxy-2-phenylethyl)pyrido[3,4-d]pyrimidin-4-one
CID 45212891
3-[2-[(2R)-1-propan-2-ylpiperidin-2-yl]ethyl]pyrido[3,4-d]pyrimidin-4-one
CID 39817998
3-cyclopropylpyrido[3,4-d]pyrimidin-4-one
CID 102429049
3-propylquinazolin-4-one
CID 529124
2-(4-oxopyrido[3,4-d]pyrimidin-3-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 122136488
3-[3-(3,5-dimethylphenoxy)-2-hydroxypropyl]pyrido[3,4-d]pyrimidin-4-one
CID 75518916
3-[[3-(2-methylisoindol-5-yl)phenyl]methyl]pyrido[3,4-d]pyrimidin-4-one
CID 121275742

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).