2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one

C19H16FN3O2S2 — CID 53331720

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1noc(C)c1CSc1nc2ccsc2c(=O)n1Cc1ccccc1F
InChIInChI=1S/C19H16FN3O2S2/c1-11-14(12(2)25-22-11)10-27-19-21-16-7-8-26-17(16)18(24)23(19)9-13-5-3-4-6-15(13)20/h3-8H,9-10H2,1-2H3
InChIKeyMRVASJWKOVEWRV-UHFFFAOYSA-N
MW401.49 g/mol
LogP4.54
Rot. Bonds5

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (PubChem CID 53331720) has the molecular formula C19H16FN3O2S2 and a molecular weight of 401.49 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
PubChem CID53331720
Molecular FormulaC19H16FN3O2S2
Molecular Weight401.49 g/mol
Exact Mass401.07
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
SMILESCc1noc(C)c1CSc1nc2ccsc2c(=O)n1Cc1ccccc1F
InChIInChI=1S/C19H16FN3O2S2/c1-11-14(12(2)25-22-11)10-27-19-21-16-7-8-26-17(16)18(24)23(19)9-13-5-3-4-6-15(13)20/h3-8H,9-10H2,1-2H3
InChIKeyMRVASJWKOVEWRV-UHFFFAOYSA-N
XLogP4.54
TPSA60.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzylsulfanyl-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one
CID 53331705
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
3-[(2-fluorophenyl)methyl]-2-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 4135193
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-(3-chloro-4-methylphenyl)-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 4129870
N-[(4-chlorophenyl)methyl]-2-[3-[(2-fluorophenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46922115
3-benzyl-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]thieno[3,2-d]pyrimidin-4-one
CID 27373417
N-(3-fluoro-4-methoxyphenyl)-2-[3-[(2-methoxyphenyl)methyl]-4-oxothieno[3,2-d]pyrimidin-2-yl]sulfanylacetamide
CID 46921783
2-[(4-fluorophenyl)methylsulfanyl]-3-(furan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
CID 53335521
3-[(2-chlorophenyl)methyl]-2-(3,3-dimethyl-2-oxobutyl)sulfanylthieno[3,2-d]pyrimidin-4-one
CID 4061979

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one (CID 53331720) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is Cc1noc(C)c1CSc1nc2ccsc2c(=O)n1Cc1ccccc1F.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
The InChIKey is MRVASJWKOVEWRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN3O2S2/c1-11-14(12(2)25-22-11)10-27-19-21-16-7-8-26-17(16)18(24)23(19)9-13-5-3-4-6-15(13)20/h3-8H,9-10H2,1-2H3.
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one has a molecular weight of 401.49 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-3-[(2-fluorophenyl)methyl]thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 53331720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).