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

C14H12ClFN2OS2 — CID 7197578

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2
InChIInChI=1S/C14H12ClFN2OS2/c1-18-13(19)12-11(5-6-20-12)17-14(18)21-7-8-9(15)3-2-4-10(8)16/h2-4H,5-7H2,1H3
InChIKeyIGQDDGBPQUBHFV-UHFFFAOYSA-N
MW342.85 g/mol
LogP3.51
Rot. Bonds3

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7197578) has the molecular formula C14H12ClFN2OS2 and a molecular weight of 342.85 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID7197578
Molecular FormulaC14H12ClFN2OS2
Molecular Weight342.85 g/mol
Exact Mass342.01
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCn1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2
InChIInChI=1S/C14H12ClFN2OS2/c1-18-13(19)12-11(5-6-20-12)17-14(18)21-7-8-9(15)3-2-4-10(8)16/h2-4H,5-7H2,1H3
InChIKeyIGQDDGBPQUBHFV-UHFFFAOYSA-N
XLogP3.51
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7197578) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is Cn1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is IGQDDGBPQUBHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS2/c1-18-13(19)12-11(5-6-20-12)17-14(18)21-7-8-9(15)3-2-4-10(8)16/h2-4H,5-7H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 342.85 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-methyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7197578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).