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

C14H15N3O4S — CID 24924468

IUPAC2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cc(O)c(O)cc1O)CC2
InChIInChI=1S/C14H15N3O4S/c18-10-4-12(20)11(19)3-7(10)5-17-2-1-9-8(6-17)13(21)16-14(22)15-9/h3-4,18-20H,1-2,5-6H2,(H2,15,16,21,22)
InChIKeyZVWJFYIOJRXRLO-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.11
Rot. Bonds2

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

2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 24924468) has the molecular formula C14H15N3O4S and a molecular weight of 321.36 g/mol. Its IUPAC name is 2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID24924468
Molecular FormulaC14H15N3O4S
Molecular Weight321.36 g/mol
Exact Mass321.08
IUPAC Name2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(=S)[nH]c2c1CN(Cc1cc(O)c(O)cc1O)CC2
InChIInChI=1S/C14H15N3O4S/c18-10-4-12(20)11(19)3-7(10)5-17-2-1-9-8(6-17)13(21)16-14(22)15-9/h3-4,18-20H,1-2,5-6H2,(H2,15,16,21,22)
InChIKeyZVWJFYIOJRXRLO-UHFFFAOYSA-N
XLogP1.11
TPSA112.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(Trifluoromethyl)-6-[(2,4,5-trihydroxyphenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916810
2-Sulfanylidene-6-[(2,3,4-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924174
6-[(2,3-Dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924321
2-Sulfanylidene-6-[(2,4,5-trimethoxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924489
2-Sulfanylidene-6-[(2,4,6-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924510
6-[(2,4-Dihydroxy-6-methylphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24924615
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-[(3,4-Dihydroxy-5-methoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926061
6-[(3,4-Dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926082
6-[(3-Hydroxy-4,5-dimethoxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926103
6-[(3,5-Dihydroxyphenyl)methyl]-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 24926250

Frequently Asked Questions

What is the IUPAC name of 2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 24924468) is 2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(=S)[nH]c2c1CN(Cc1cc(O)c(O)cc1O)CC2.
What is the InChIKey of 2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is ZVWJFYIOJRXRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4S/c18-10-4-12(20)11(19)3-7(10)5-17-2-1-9-8(6-17)13(21)16-14(22)15-9/h3-4,18-20H,1-2,5-6H2,(H2,15,16,21,22).
What are the key properties of 2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 321.36 g/mol, XLogP of 1.11, 2 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-6-[(2,4,5-trihydroxyphenyl)methyl]-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 24924468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).