2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

C20H17FN2O2S2 — CID 2155277

IUPAC2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SCc2ccc(F)cc2)nc2c(c1=O)SCC2
InChIInChI=1S/C20H17FN2O2S2/c1-25-17-5-3-2-4-16(17)23-19(24)18-15(10-11-26-18)22-20(23)27-12-13-6-8-14(21)9-7-13/h2-9H,10-12H2,1H3
InChIKeyOIOWYMMAXYSBDC-UHFFFAOYSA-N
MW400.50 g/mol
LogP4.32
Rot. Bonds5

About 2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one

2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155277) has the molecular formula C20H17FN2O2S2 and a molecular weight of 400.50 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155277
Molecular FormulaC20H17FN2O2S2
Molecular Weight400.50 g/mol
Exact Mass400.07
IUPAC Name2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCOc1ccccc1-n1c(SCc2ccc(F)cc2)nc2c(c1=O)SCC2
InChIInChI=1S/C20H17FN2O2S2/c1-25-17-5-3-2-4-16(17)23-19(24)18-15(10-11-26-18)22-20(23)27-12-13-6-8-14(21)9-7-13/h2-9H,10-12H2,1H3
InChIKeyOIOWYMMAXYSBDC-UHFFFAOYSA-N
XLogP4.32
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155277) is 2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is COc1ccccc1-n1c(SCc2ccc(F)cc2)nc2c(c1=O)SCC2.
What is the InChIKey of 2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is OIOWYMMAXYSBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O2S2/c1-25-17-5-3-2-4-16(17)23-19(24)18-15(10-11-26-18)22-20(23)27-12-13-6-8-14(21)9-7-13/h2-9H,10-12H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 400.50 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methylsulfanyl]-3-(2-methoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).