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

C14H15N3O3S — CID 24924321

IUPAC6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cccc(O)c1O)CC2
InChIInChI=1S/C14H15N3O3S/c18-11-3-1-2-8(12(11)19)6-17-5-4-10-9(7-17)13(20)16-14(21)15-10/h1-3,18-19H,4-7H2,(H2,15,16,20,21)
InChIKeyJKDLRXHTVIUYIZ-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.40
Rot. Bonds2

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

6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24924321) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24924321
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cccc(O)c1O)CC2
InChIInChI=1S/C14H15N3O3S/c18-11-3-1-2-8(12(11)19)6-17-5-4-10-9(7-17)13(20)16-14(21)15-10/h1-3,18-19H,4-7H2,(H2,15,16,20,21)
InChIKeyJKDLRXHTVIUYIZ-UHFFFAOYSA-N
XLogP1.40
TPSA92.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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

6-[(3-Fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926796
7-[(3-Fluoro-2-hydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 24934442
4-(3-Hydroxyphenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one
CID 11637649
2-[6-(2-Hydroxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]acetamide
CID 89557359
6-cyclohexyl-1-[2-(3,4-dihydroxyphenyl)ethyl]-2-sulfanylidene-7,8-dihydro-5H-pyrimido[4,5-d]pyrimidin-4-one
CID 4911401
2-Sulfanylidene-6-[(2,3,4-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924174
6-[(2,3-Dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924342
2-Sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924468
2-Sulfanylidene-6-[(2,4,6-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924510
6-[(2,4-Dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924636
6-[(2,5-Dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924825
6-[(2-Hydroxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925686

Frequently Asked Questions

What is the IUPAC name of 6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24924321) is 6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1cccc(O)c1O)CC2.
What is the InChIKey of 6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JKDLRXHTVIUYIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-11-3-1-2-8(12(11)19)6-17-5-4-10-9(7-17)13(20)16-14(21)15-10/h1-3,18-19H,4-7H2,(H2,15,16,20,21).
What are the key properties of 6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 305.36 g/mol, XLogP of 1.40, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24924321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).