2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C20H14ClFN2O2S2 — CID 2155417

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClFN2O2S2/c21-13-3-1-12(2-4-13)17(25)11-28-20-23-16-9-10-27-18(16)19(26)24(20)15-7-5-14(22)6-8-15/h1-8H,9-11H2
InChIKeyCAFBVZPTJBZDMV-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.65
Rot. Bonds5

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155417) has the molecular formula C20H14ClFN2O2S2 and a molecular weight of 432.93 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155417
Molecular FormulaC20H14ClFN2O2S2
Molecular Weight432.93 g/mol
Exact Mass432.02
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)c1ccc(Cl)cc1
InChIInChI=1S/C20H14ClFN2O2S2/c21-13-3-1-12(2-4-13)17(25)11-28-20-23-16-9-10-27-18(16)19(26)24(20)15-7-5-14(22)6-8-15/h1-8H,9-11H2
InChIKeyCAFBVZPTJBZDMV-UHFFFAOYSA-N
XLogP4.65
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155417) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is CAFBVZPTJBZDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClFN2O2S2/c21-13-3-1-12(2-4-13)17(25)11-28-20-23-16-9-10-27-18(16)19(26)24(20)15-7-5-14(22)6-8-15/h1-8H,9-11H2.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 432.93 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).