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

C13H8F2N2OS2 — CID 62228135

IUPAC3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1Cc1ccc(F)cc1F
InChIInChI=1S/C13H8F2N2OS2/c14-8-2-1-7(10(15)5-8)6-17-12(18)9-3-4-20-11(9)16-13(17)19/h1-5H,6H2,(H,16,19)
InChIKeyOTDUYZRCZWRBFR-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.45
Rot. Bonds2

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

3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 62228135) has the molecular formula C13H8F2N2OS2 and a molecular weight of 310.35 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID62228135
Molecular FormulaC13H8F2N2OS2
Molecular Weight310.35 g/mol
Exact Mass310.00
IUPAC Name3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1Cc1ccc(F)cc1F
InChIInChI=1S/C13H8F2N2OS2/c14-8-2-1-7(10(15)5-8)6-17-12(18)9-3-4-20-11(9)16-13(17)19/h1-5H,6H2,(H,16,19)
InChIKeyOTDUYZRCZWRBFR-UHFFFAOYSA-N
XLogP3.45
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 62228135) is 3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2[nH]c(=S)n1Cc1ccc(F)cc1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is OTDUYZRCZWRBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F2N2OS2/c14-8-2-1-7(10(15)5-8)6-17-12(18)9-3-4-20-11(9)16-13(17)19/h1-5H,6H2,(H,16,19).
What are the key properties of 3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 310.35 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 62228135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).