4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one

C13H13N3O2S — CID 91242964

IUPAC4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one
SMILESO=C1NCCC2=NC(=S)NC(c3cccc(O)c3)C12
InChIInChI=1S/C13H13N3O2S/c17-8-3-1-2-7(6-8)11-10-9(15-13(19)16-11)4-5-14-12(10)18/h1-3,6,10-11,17H,4-5H2,(H,14,18)(H,16,19)
InChIKeyFBFIZGQVPUUZHI-UHFFFAOYSA-N
MW275.33 g/mol
LogP0.90
Rot. Bonds1

About 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one

4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one (PubChem CID 91242964) has the molecular formula C13H13N3O2S and a molecular weight of 275.33 g/mol. Its IUPAC name is 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one
PubChem CID91242964
Molecular FormulaC13H13N3O2S
Molecular Weight275.33 g/mol
Exact Mass275.07
IUPAC Name4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one
SMILESO=C1NCCC2=NC(=S)NC(c3cccc(O)c3)C12
InChIInChI=1S/C13H13N3O2S/c17-8-3-1-2-7(6-8)11-10-9(15-13(19)16-11)4-5-14-12(10)18/h1-3,6,10-11,17H,4-5H2,(H,14,18)(H,16,19)
InChIKeyFBFIZGQVPUUZHI-UHFFFAOYSA-N
XLogP0.90
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.33
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one (CID 91242964) is 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one is O=C1NCCC2=NC(=S)NC(c3cccc(O)c3)C12.
What is the InChIKey of 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one?
The InChIKey is FBFIZGQVPUUZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2S/c17-8-3-1-2-7(6-8)11-10-9(15-13(19)16-11)4-5-14-12(10)18/h1-3,6,10-11,17H,4-5H2,(H,14,18)(H,16,19).
What are the key properties of 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one?
4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one has a molecular weight of 275.33 g/mol, XLogP of 0.90, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxyphenyl)-2-sulfanylidene-3,4,4a,6,7,8-hexahydropyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 91242964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).