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

C15H11FN2OS2 — CID 722213

IUPAC5-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C15H11FN2OS2/c1-2-7-18-14(19)12-11(8-21-13(12)17-15(18)20)9-3-5-10(16)6-4-9/h2-6,8H,1,7H2,(H,17,20)
InChIKeyFDCXRUNDCJPKBD-UHFFFAOYSA-N
MW318.40 g/mol
LogP4.11
Rot. Bonds3

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

5-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 722213) has the molecular formula C15H11FN2OS2 and a molecular weight of 318.40 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID722213
Molecular FormulaC15H11FN2OS2
Molecular Weight318.40 g/mol
Exact Mass318.03
IUPAC Name5-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESC=CCn1c(=S)[nH]c2scc(-c3ccc(F)cc3)c2c1=O
InChIInChI=1S/C15H11FN2OS2/c1-2-7-18-14(19)12-11(8-21-13(12)17-15(18)20)9-3-5-10(16)6-4-9/h2-6,8H,1,7H2,(H,17,20)
InChIKeyFDCXRUNDCJPKBD-UHFFFAOYSA-N
XLogP4.11
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 5-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 722213) is 5-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 5-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is C=CCn1c(=S)[nH]c2scc(-c3ccc(F)cc3)c2c1=O.
What is the InChIKey of 5-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FDCXRUNDCJPKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2OS2/c1-2-7-18-14(19)12-11(8-21-13(12)17-15(18)20)9-3-5-10(16)6-4-9/h2-6,8H,1,7H2,(H,17,20).
What are the key properties of 5-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
5-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 318.40 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-prop-2-enyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 722213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).