3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C10H12N2O2S2 — CID 16767686

IUPAC3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C10H12N2O2S2/c1-14-5-2-4-12-9(13)7-3-6-16-8(7)11-10(12)15/h3,6H,2,4-5H2,1H3,(H,11,15)
InChIKeyFOOWECGMGGQGHP-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.16
Rot. Bonds4

About 3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 16767686) has the molecular formula C10H12N2O2S2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID16767686
Molecular FormulaC10H12N2O2S2
Molecular Weight256.35 g/mol
Exact Mass256.03
IUPAC Name3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCOCCCn1c(=S)[nH]c2sccc2c1=O
InChIInChI=1S/C10H12N2O2S2/c1-14-5-2-4-12-9(13)7-3-6-16-8(7)11-10(12)15/h3,6H,2,4-5H2,1H3,(H,11,15)
InChIKeyFOOWECGMGGQGHP-UHFFFAOYSA-N
XLogP2.16
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 16767686) is 3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is COCCCn1c(=S)[nH]c2sccc2c1=O.
What is the InChIKey of 3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FOOWECGMGGQGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2S2/c1-14-5-2-4-12-9(13)7-3-6-16-8(7)11-10(12)15/h3,6H,2,4-5H2,1H3,(H,11,15).
What are the key properties of 3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 256.35 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxypropyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 16767686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).