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

C13H10N2OS3 — CID 1414561

IUPAC3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C13H10N2OS3/c1-2-5-15-12(16)10-8(9-4-3-6-18-9)7-19-11(10)14-13(15)17/h2-4,6-7H,1,5H2,(H,14,17)
InChIKeyRWZJMNXCCWGBGH-UHFFFAOYSA-N
MW306.44 g/mol
LogP4.04
Rot. Bonds3

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

3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 1414561) has the molecular formula C13H10N2OS3 and a molecular weight of 306.44 g/mol. Its IUPAC name is 3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID1414561
Molecular FormulaC13H10N2OS3
Molecular Weight306.44 g/mol
Exact Mass306.00
IUPAC Name3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C13H10N2OS3/c1-2-5-15-12(16)10-8(9-4-3-6-18-9)7-19-11(10)14-13(15)17/h2-4,6-7H,1,5H2,(H,14,17)
InChIKeyRWZJMNXCCWGBGH-UHFFFAOYSA-N
XLogP4.04
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.44
LogP ≤ 54.04
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 3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one (CID 1414561) is 3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one is C=CCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is RWZJMNXCCWGBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2OS3/c1-2-5-15-12(16)10-8(9-4-3-6-18-9)7-19-11(10)14-13(15)17/h2-4,6-7H,1,5H2,(H,14,17).
What are the key properties of 3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 306.44 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 1414561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).