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

C12H6ClFN2OS2 — CID 61472712

IUPAC3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1-c1ccc(Cl)cc1F
InChIInChI=1S/C12H6ClFN2OS2/c13-6-1-2-9(8(14)5-6)16-11(17)7-3-4-19-10(7)15-12(16)18/h1-5H,(H,15,18)
InChIKeyNJCZGKFFGSRNHQ-UHFFFAOYSA-N
MW312.78 g/mol
LogP3.90
Rot. Bonds1

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

3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 61472712) has the molecular formula C12H6ClFN2OS2 and a molecular weight of 312.78 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID61472712
Molecular FormulaC12H6ClFN2OS2
Molecular Weight312.78 g/mol
Exact Mass311.96
IUPAC Name3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2ccsc2[nH]c(=S)n1-c1ccc(Cl)cc1F
InChIInChI=1S/C12H6ClFN2OS2/c13-6-1-2-9(8(14)5-6)16-11(17)7-3-4-19-10(7)15-12(16)18/h1-5H,(H,15,18)
InChIKeyNJCZGKFFGSRNHQ-UHFFFAOYSA-N
XLogP3.90
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 53.90
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-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 61472712) is 3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2ccsc2[nH]c(=S)n1-c1ccc(Cl)cc1F.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NJCZGKFFGSRNHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClFN2OS2/c13-6-1-2-9(8(14)5-6)16-11(17)7-3-4-19-10(7)15-12(16)18/h1-5H,(H,15,18).
What are the key properties of 3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 312.78 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 61472712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).