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

C11H17N3O2S — CID 2137938

IUPAC6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOCCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C11H17N3O2S/c1-16-6-2-4-14-5-3-9-8(7-14)10(15)13-11(17)12-9/h2-7H2,1H3,(H2,12,13,15,17)
InChIKeyJQIHSNMGBCBRFF-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.83
Rot. Bonds4

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

6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 2137938) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID2137938
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCOCCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1
InChIInChI=1S/C11H17N3O2S/c1-16-6-2-4-14-5-3-9-8(7-14)10(15)13-11(17)12-9/h2-7H2,1H3,(H2,12,13,15,17)
InChIKeyJQIHSNMGBCBRFF-UHFFFAOYSA-N
XLogP0.83
TPSA61.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 2137938) is 6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is COCCCN1CCc2[nH]c(=S)[nH]c(=O)c2C1.
What is the InChIKey of 6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is JQIHSNMGBCBRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-16-6-2-4-14-5-3-9-8(7-14)10(15)13-11(17)12-9/h2-7H2,1H3,(H2,12,13,15,17).
What are the key properties of 6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 255.34 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropyl)-2-sulfanylidene-1,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 2137938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).