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

C14H15N3O3S — CID 24932471

IUPAC7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCN(Cc1cc(O)ccc1O)C2
InChIInChI=1S/C14H15N3O3S/c18-9-1-2-12(19)8(5-9)6-17-4-3-10-11(7-17)15-14(21)16-13(10)20/h1-2,5,18-19H,3-4,6-7H2,(H2,15,16,20,21)
InChIKeyPLKZFZIGUFNOLF-UHFFFAOYSA-N
MW305.36 g/mol
LogP1.40
Rot. Bonds2

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

7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 24932471) has the molecular formula C14H15N3O3S and a molecular weight of 305.36 g/mol. Its IUPAC name is 7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID24932471
Molecular FormulaC14H15N3O3S
Molecular Weight305.36 g/mol
Exact Mass305.08
IUPAC Name7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CCN(Cc1cc(O)ccc1O)C2
InChIInChI=1S/C14H15N3O3S/c18-9-1-2-12(19)8(5-9)6-17-4-3-10-11(7-17)15-14(21)16-13(10)20/h1-2,5,18-19H,3-4,6-7H2,(H2,15,16,20,21)
InChIKeyPLKZFZIGUFNOLF-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': 'hydroquinone', '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
1-(2-Hydroxyethyl)-6-(2-hydroxyphenyl)-2-sulfanylidenepyrimidin-4-one
CID 89558033
2-amino-N-[2-[6-(2,5-dihydroxyphenyl)-4-oxo-2-sulfanylidenepyrimidin-1-yl]ethyl]acetamide
CID 89570191
6-[(2,3-Dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924321
6-[(2,5-Dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924825
6-[(2,5-Dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924846
6-[(2-Hydroxy-3-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925686
6-[(2-Hydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925749
6-[(2-Hydroxy-5-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24925770

Frequently Asked Questions

What is the IUPAC name of 7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 24932471) is 7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CCN(Cc1cc(O)ccc1O)C2.
What is the InChIKey of 7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is PLKZFZIGUFNOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3S/c18-9-1-2-12(19)8(5-9)6-17-4-3-10-11(7-17)15-14(21)16-13(10)20/h1-2,5,18-19H,3-4,6-7H2,(H2,15,16,20,21).
What are the key properties of 7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-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 7-[(2,5-dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 24932471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).