7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C15H16FN3O3S — CID 24934337

IUPAC7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)cc(F)c1O
InChIInChI=1S/C15H16FN3O3S/c1-22-12-5-8(4-10(16)13(12)20)6-19-3-2-9-11(7-19)17-15(23)18-14(9)21/h4-5,20H,2-3,6-7H2,1H3,(H2,17,18,21,23)
InChIKeyTZHYOZAOIQICBJ-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.84
Rot. Bonds3

About 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 24934337) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID24934337
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC Name7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)cc(F)c1O
InChIInChI=1S/C15H16FN3O3S/c1-22-12-5-8(4-10(16)13(12)20)6-19-3-2-9-11(7-19)17-15(23)18-14(9)21/h4-5,20H,2-3,6-7H2,1H3,(H2,17,18,21,23)
InChIKeyTZHYOZAOIQICBJ-UHFFFAOYSA-N
XLogP1.84
TPSA81.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[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

N,N-diethyl-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 156020833
Sdccgsbi-0661827.P001
CID 3508273
CID 44246403
CID 44246403
4-(4-hydroxy-3-methoxyphenyl)-N,6-dimethyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide
CID 2918994
8-Ethyl-11-(3-hydroxy-4-methoxyphenyl)-7-sulfanylidene-6,8,10,12-tetrazatricyclo[7.4.0.02,6]tridec-1(9)-en-13-one
CID 44514282
4-(4-Hydroxy-3-methoxyphenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
CID 2912814
6-[(2-Fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925476
6-[(2-Fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925518
6-[(2-Fluoro-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925560
6-[(3-Fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926691
6-[(3-Fluoro-4-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926712
6-[(4-Fluoro-3-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24927528

Frequently Asked Questions

What is the IUPAC name of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 24934337) is 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cc(CN2CCc3c([nH]c(=S)[nH]c3=O)C2)cc(F)c1O.
What is the InChIKey of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is TZHYOZAOIQICBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c1-22-12-5-8(4-10(16)13(12)20)6-19-3-2-9-11(7-19)17-15(23)18-14(9)21/h4-5,20H,2-3,6-7H2,1H3,(H2,17,18,21,23).
What are the key properties of 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 337.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 24934337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).