2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one

C21H14ClFN2O2S2 — CID 4129737

IUPAC2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClFN2O2S2/c22-15-7-5-13(6-8-15)18(26)12-29-21-24-17-9-10-28-19(17)20(27)25(21)11-14-3-1-2-4-16(14)23/h1-10H,11-12H2
InChIKeyFOLYZMREECABOS-UHFFFAOYSA-N
MW444.94 g/mol
LogP5.27
Rot. Bonds6

About 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one

2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 4129737) has the molecular formula C21H14ClFN2O2S2 and a molecular weight of 444.94 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID4129737
Molecular FormulaC21H14ClFN2O2S2
Molecular Weight444.94 g/mol
Exact Mass444.02
IUPAC Name2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)c1ccc(Cl)cc1
InChIInChI=1S/C21H14ClFN2O2S2/c22-15-7-5-13(6-8-15)18(26)12-29-21-24-17-9-10-28-19(17)20(27)25(21)11-14-3-1-2-4-16(14)23/h1-10H,11-12H2
InChIKeyFOLYZMREECABOS-UHFFFAOYSA-N
XLogP5.27
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.94
LogP ≤ 55.27
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-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (CID 4129737) is 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccc1F)c1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is FOLYZMREECABOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN2O2S2/c22-15-7-5-13(6-8-15)18(26)12-29-21-24-17-9-10-28-19(17)20(27)25(21)11-14-3-1-2-4-16(14)23/h1-10H,11-12H2.
What are the key properties of 2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 444.94 g/mol, XLogP of 5.27, 6 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-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4129737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).