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

C15H14ClFN2OS2 — CID 7197613

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2
InChIInChI=1S/C15H14ClFN2OS2/c1-2-19-14(20)13-12(6-7-21-13)18-15(19)22-8-9-10(16)4-3-5-11(9)17/h3-5H,2,6-8H2,1H3
InChIKeyWXAADLRDLHCODY-UHFFFAOYSA-N
MW356.88 g/mol
LogP4.00
Rot. Bonds4

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

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (PubChem CID 7197613) has the molecular formula C15H14ClFN2OS2 and a molecular weight of 356.88 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
PubChem CID7197613
Molecular FormulaC15H14ClFN2OS2
Molecular Weight356.88 g/mol
Exact Mass356.02
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
SMILESCCn1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2
InChIInChI=1S/C15H14ClFN2OS2/c1-2-19-14(20)13-12(6-7-21-13)18-15(19)22-8-9-10(16)4-3-5-11(9)17/h3-5H,2,6-8H2,1H3
InChIKeyWXAADLRDLHCODY-UHFFFAOYSA-N
XLogP4.00
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 54.00
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-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one (CID 7197613) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is CCn1c(SCc2c(F)cccc2Cl)nc2c(c1=O)SCC2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
The InChIKey is WXAADLRDLHCODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2OS2/c1-2-19-14(20)13-12(6-7-21-13)18-15(19)22-8-9-10(16)4-3-5-11(9)17/h3-5H,2,6-8H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one has a molecular weight of 356.88 g/mol, XLogP of 4.00, 4 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-ethyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 7197613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).