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

C15H17N3O4S — CID 24926061

IUPAC6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc(O)c1O
InChIInChI=1S/C15H17N3O4S/c1-22-12-5-8(4-11(19)13(12)20)6-18-3-2-10-9(7-18)14(21)17-15(23)16-10/h4-5,19-20H,2-3,6-7H2,1H3,(H2,16,17,21,23)
InChIKeyZSLGGFFPCJSTSJ-UHFFFAOYSA-N
MW335.39 g/mol
LogP1.41
Rot. Bonds3

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

6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24926061) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24926061
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC Name6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc(O)c1O
InChIInChI=1S/C15H17N3O4S/c1-22-12-5-8(4-11(19)13(12)20)6-18-3-2-10-9(7-18)14(21)17-15(23)16-10/h4-5,19-20H,2-3,6-7H2,1H3,(H2,16,17,21,23)
InChIKeyZSLGGFFPCJSTSJ-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

CID 44246403
CID 44246403
ethyl 4-(4-hydroxy-3,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17469863
6-Hydroxy-2-sulfanyl-4-(3,4,5-trimethoxyphenyl)pyrimidine-5-carbonitrile
CID 1969566
(5Z)-6-hydroxy-5-(4-hydroxy-3,5-dimethoxybenzylidene)-3-(4-methoxybenzyl)pyrimidine-2,4(3H,5H)-dione
CID 5508868
(5E)-5-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 5291605
1-ethyl-5-(4-hydroxy-3,5-dimethoxybenzylidene)-2-thioxodihydro-4,6(1H,5H)-pyrimidinedione
CID 5343425
6-[4-[(2,4-Dihydroxy-5-methoxybenzylamino)butylamino]methyl]uracil
CID 25210543
4-oxo-2-sulfanylidene-6-(3,4,5-trimethoxyphenyl)-1H-pyrimidine-5-carboxamide
CID 123596338
6-[(3-Fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926691
7-[(3-Fluoro-4-hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934337
6-[(3,4-Dihydroxy-5-methoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918327
6-[(3-Hydroxy-4,5-dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918367

Frequently Asked Questions

What is the IUPAC name of 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24926061) is 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COc1cc(CN2CCc3[nH]c(=S)[nH]c(=O)c3C2)cc(O)c1O.
What is the InChIKey of 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZSLGGFFPCJSTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-22-12-5-8(4-11(19)13(12)20)6-18-3-2-10-9(7-18)14(21)17-15(23)16-10/h4-5,19-20H,2-3,6-7H2,1H3,(H2,16,17,21,23).
What are the key properties of 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-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 6-[(3,4-dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24926061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).