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

C15H17N3O4S — CID 24933709

IUPAC7-[(3,4-dihydroxy-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(O)c1O
InChIInChI=1S/C15H17N3O4S/c1-22-12-5-8(4-11(19)13(12)20)6-18-3-2-9-10(7-18)16-15(23)17-14(9)21/h4-5,19-20H,2-3,6-7H2,1H3,(H2,16,17,21,23)
InChIKeyWXNBDKUUSGNNIB-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.41
Rot. Bonds3

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

7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 24933709) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID24933709
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name7-[(3,4-dihydroxy-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(O)c1O
InChIInChI=1S/C15H17N3O4S/c1-22-12-5-8(4-11(19)13(12)20)6-18-3-2-9-10(7-18)16-15(23)17-14(9)21/h4-5,19-20H,2-3,6-7H2,1H3,(H2,16,17,21,23)
InChIKeyWXNBDKUUSGNNIB-UHFFFAOYSA-N
XLogP1.41
TPSA101.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865032
7-[(2,3-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24931988
7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-(4-methylphenyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865051
2-cyclohexyl-6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918340
6-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926607
7-[(3-fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934442
6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-pyridin-4-yl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918331
7-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24932450
2-sulfanylidene-6-[(2,4,6-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924531
2-cyclopropyl-7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865634
7-[(6-chloro-3-pyridinyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24935536
7-[(3-fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865644

Frequently Asked Questions

What is the IUPAC name of 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 24933709) is 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(3,4-dihydroxy-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(O)c1O.
What is the InChIKey of 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WXNBDKUUSGNNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-22-12-5-8(4-11(19)13(12)20)6-18-3-2-9-10(7-18)16-15(23)17-14(9)21/h4-5,19-20H,2-3,6-7H2,1H3,(H2,16,17,21,23).
What are the key properties of 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 335.39 g/mol, XLogP of 1.41, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 24933709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).