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

C20H14FN3O2S2 — CID 3651708

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C20H14FN3O2S2/c21-14-6-4-13(5-7-14)17(25)12-28-20-23-16-8-10-27-18(16)19(26)24(20)11-15-3-1-2-9-22-15/h1-10H,11-12H2
InChIKeyNNBZVPMRCLDSJK-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.02
Rot. Bonds6

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

2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 3651708) has the molecular formula C20H14FN3O2S2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID3651708
Molecular FormulaC20H14FN3O2S2
Molecular Weight411.48 g/mol
Exact Mass411.05
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2ccsc2c(=O)n1Cc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C20H14FN3O2S2/c21-14-6-4-13(5-7-14)17(25)12-28-20-23-16-8-10-27-18(16)19(26)24(20)11-15-3-1-2-9-22-15/h1-10H,11-12H2
InChIKeyNNBZVPMRCLDSJK-UHFFFAOYSA-N
XLogP4.02
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one (CID 3651708) is 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one is O=C(CSc1nc2ccsc2c(=O)n1Cc1ccccn1)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is NNBZVPMRCLDSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14FN3O2S2/c21-14-6-4-13(5-7-14)17(25)12-28-20-23-16-8-10-27-18(16)19(26)24(20)11-15-3-1-2-9-22-15/h1-10H,11-12H2.
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one?
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 411.48 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-3-(pyridin-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3651708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).