2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one

C20H15FN2OS2 — CID 53331705

IUPAC2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2ccccc2)n1Cc1ccccc1F
InChIInChI=1S/C20H15FN2OS2/c21-16-9-5-4-8-15(16)12-23-19(24)18-17(10-11-25-18)22-20(23)26-13-14-6-2-1-3-7-14/h1-11H,12-13H2
InChIKeyVACVVSZZUSAGQF-UHFFFAOYSA-N
MW382.49 g/mol
LogP4.94
Rot. Bonds5

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

2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 53331705) has the molecular formula C20H15FN2OS2 and a molecular weight of 382.49 g/mol. Its IUPAC name is 2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID53331705
Molecular FormulaC20H15FN2OS2
Molecular Weight382.49 g/mol
Exact Mass382.06
IUPAC Name2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2nc(SCc2ccccc2)n1Cc1ccccc1F
InChIInChI=1S/C20H15FN2OS2/c21-16-9-5-4-8-15(16)12-23-19(24)18-17(10-11-25-18)22-20(23)26-13-14-6-2-1-3-7-14/h1-11H,12-13H2
InChIKeyVACVVSZZUSAGQF-UHFFFAOYSA-N
XLogP4.94
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
CID 71825285
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331720
3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4135193
2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 46922124
N-[(4-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922115
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-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 53335521
3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373417
N-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4129870
2-[(4-fluorophenyl)methylsulfanyl]-3-[(2R)-2-hydroxypropyl]thieno[3,2-d]pyrimidin-4-one
CID 99872485
3-(1,3-benzodioxol-5-ylmethyl)-2-[(3-chlorophenyl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 53366503

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (CID 53331705) is 2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2nc(SCc2ccccc2)n1Cc1ccccc1F.
What is the InChIKey of 2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is VACVVSZZUSAGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2OS2/c21-16-9-5-4-8-15(16)12-23-19(24)18-17(10-11-25-18)22-20(23)26-13-14-6-2-1-3-7-14/h1-11H,12-13H2.
What are the key properties of 2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 382.49 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 53331705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).