3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

C22H15FN4O2S2 — CID 4135193

IUPAC3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccccc1F
InChIInChI=1S/C22H15FN4O2S2/c23-16-6-2-1-5-14(16)12-27-21(29)20-17(8-10-30-20)25-22(27)31-13-15-11-19(28)26-9-4-3-7-18(26)24-15/h1-11H,12-13H2
InChIKeyXTVKEVHSGDHROI-UHFFFAOYSA-N
MW450.52 g/mol
LogP3.95
Rot. Bonds5

About 3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one

3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 4135193) has the molecular formula C22H15FN4O2S2 and a molecular weight of 450.52 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID4135193
Molecular FormulaC22H15FN4O2S2
Molecular Weight450.52 g/mol
Exact Mass450.06
IUPAC Name3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccccc1F
InChIInChI=1S/C22H15FN4O2S2/c23-16-6-2-1-5-14(16)12-27-21(29)20-17(8-10-30-20)25-22(27)31-13-15-11-19(28)26-9-4-3-7-18(26)24-15/h1-11H,12-13H2
InChIKeyXTVKEVHSGDHROI-UHFFFAOYSA-N
XLogP3.95
TPSA69.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331705
3-(4-methoxyphenyl)-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4127637
2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(thiophen-2-ylmethyl)quinazolin-4-one
CID 4047417
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331720
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 46922124
2-[(2-fluorophenyl)methylsulfanyl]-3-pentylthieno[3,2-d]pyrimidin-4-one
CID 53331656
N-butyl-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922074
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825285
N-[(4-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922115
N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4129870
2-[(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]-3-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 4146313
2-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-3-prop-2-enylthieno[3,2-d]pyrimidin-4-one
CID 17451831

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one (CID 4135193) is 3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2cc(=O)n3ccccc3n2)n1Cc1ccccc1F.
What is the InChIKey of 3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is XTVKEVHSGDHROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O2S2/c23-16-6-2-1-5-14(16)12-27-21(29)20-17(8-10-30-20)25-22(27)31-13-15-11-19(28)26-9-4-3-7-18(26)24-15/h1-11H,12-13H2.
What are the key properties of 3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one?
3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 450.52 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 4135193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).