5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C14H12N2O2S2 — CID 4077805

IUPAC5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2scc(-c3ccc(C)o3)c2c1=O
InChIInChI=1S/C14H12N2O2S2/c1-3-6-16-13(17)11-9(10-5-4-8(2)18-10)7-20-12(11)15-14(16)19/h3-5,7H,1,6H2,2H3,(H,15,19)
InChIKeyPOCJUFFRQYOWGM-UHFFFAOYSA-N
MW304.40 g/mol
LogP3.88
Rot. Bonds3

About 5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4077805) has the molecular formula C14H12N2O2S2 and a molecular weight of 304.40 g/mol. Its IUPAC name is 5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4077805
Molecular FormulaC14H12N2O2S2
Molecular Weight304.40 g/mol
Exact Mass304.03
IUPAC Name5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2scc(-c3ccc(C)o3)c2c1=O
InChIInChI=1S/C14H12N2O2S2/c1-3-6-16-13(17)11-9(10-5-4-8(2)18-10)7-20-12(11)15-14(16)19/h3-5,7H,1,6H2,2H3,(H,15,19)
InChIKeyPOCJUFFRQYOWGM-UHFFFAOYSA-N
XLogP3.88
TPSA50.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 4077805) is 5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is C=CCn1c(=S)[nH]c2scc(-c3ccc(C)o3)c2c1=O.
What is the InChIKey of 5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is POCJUFFRQYOWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2S2/c1-3-6-16-13(17)11-9(10-5-4-8(2)18-10)7-20-12(11)15-14(16)19/h3-5,7H,1,6H2,2H3,(H,15,19).
What are the key properties of 5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 304.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylfuran-2-yl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4077805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).