6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one

C11H18N3O2S+ — CID 2137937

IUPAC6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one
SMILESCOCCC[NH+]1CCc2[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)/p+1
InChIKeyJQIHSNMGBCBRFF-UHFFFAOYSA-O
MW256.35 g/mol
LogP-0.59
Rot. Bonds4

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

6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one (PubChem CID 2137937) has the molecular formula C11H18N3O2S+ and a molecular weight of 256.35 g/mol. Its IUPAC name is 6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one.

Molecular Properties

Compound Name6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one
PubChem CID2137937
Molecular FormulaC11H18N3O2S+
Molecular Weight256.35 g/mol
Exact Mass256.11
IUPAC Name6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one
SMILESCOCCC[NH+]1CCc2[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)/p+1
InChIKeyJQIHSNMGBCBRFF-UHFFFAOYSA-O
XLogP-0.59
TPSA62.32 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The IUPAC name of 6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one (CID 2137937) is 6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one.
What is the SMILES notation for 6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The canonical SMILES for 6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one is COCCC[NH+]1CCc2[nH]c(=S)[nH]c(=O)c2C1.
What is the InChIKey of 6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
The InChIKey is JQIHSNMGBCBRFF-UHFFFAOYSA-O. 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)/p+1.
What are the key properties of 6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one?
6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one has a molecular weight of 256.35 g/mol, XLogP of -0.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxypropyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-pyrido[4,3-d]pyrimidin-6-ium-4-one is sourced from PubChem (CID 2137937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).