3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C18H18FN3O2S2 — CID 3241236

IUPAC3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)N1CCCC1
InChIInChI=1S/C18H18FN3O2S2/c19-12-3-5-13(6-4-12)22-17(24)16-14(7-10-25-16)20-18(22)26-11-15(23)21-8-1-2-9-21/h3-6H,1-2,7-11H2
InChIKeyLQKYOJLITOYDFL-UHFFFAOYSA-N
MW391.49 g/mol
LogP2.73
Rot. Bonds4

About 3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 3241236) has the molecular formula C18H18FN3O2S2 and a molecular weight of 391.49 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID3241236
Molecular FormulaC18H18FN3O2S2
Molecular Weight391.49 g/mol
Exact Mass391.08
IUPAC Name3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)N1CCCC1
InChIInChI=1S/C18H18FN3O2S2/c19-12-3-5-13(6-4-12)22-17(24)16-14(7-10-25-16)20-18(22)26-11-15(23)21-8-1-2-9-21/h3-6H,1-2,7-11H2
InChIKeyLQKYOJLITOYDFL-UHFFFAOYSA-N
XLogP2.73
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 3241236) is 3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)N1CCCC1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is LQKYOJLITOYDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O2S2/c19-12-3-5-13(6-4-12)22-17(24)16-14(7-10-25-16)20-18(22)26-11-15(23)21-8-1-2-9-21/h3-6H,1-2,7-11H2.
What are the key properties of 3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 391.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3241236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).