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

C19H14ClFN2OS2 — CID 2155454

IUPAC3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3ccccc3F)n1-c1ccc(Cl)cc1)CCS2
InChIInChI=1S/C19H14ClFN2OS2/c20-13-5-7-14(8-6-13)23-18(24)17-16(9-10-25-17)22-19(23)26-11-12-3-1-2-4-15(12)21/h1-8H,9-11H2
InChIKeySFCLLXYGQYYANX-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.97
Rot. Bonds4

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

3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 2155454) has the molecular formula C19H14ClFN2OS2 and a molecular weight of 404.92 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID2155454
Molecular FormulaC19H14ClFN2OS2
Molecular Weight404.92 g/mol
Exact Mass404.02
IUPAC Name3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2c(nc(SCc3ccccc3F)n1-c1ccc(Cl)cc1)CCS2
InChIInChI=1S/C19H14ClFN2OS2/c20-13-5-7-14(8-6-13)23-18(24)17-16(9-10-25-17)22-19(23)26-11-12-3-1-2-4-15(12)21/h1-8H,9-11H2
InChIKeySFCLLXYGQYYANX-UHFFFAOYSA-N
XLogP4.97
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 2155454) is 3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is O=c1c2c(nc(SCc3ccccc3F)n1-c1ccc(Cl)cc1)CCS2.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is SFCLLXYGQYYANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2OS2/c20-13-5-7-14(8-6-13)23-18(24)17-16(9-10-25-17)22-19(23)26-11-12-3-1-2-4-15(12)21/h1-8H,9-11H2.
What are the key properties of 3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 404.92 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 2155454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).