2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C14H12ClFN2OS — CID 135400712

IUPAC2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2c(F)cccc2Cl)nc2c1CCC2
InChIInChI=1S/C14H12ClFN2OS/c15-10-4-2-5-11(16)9(10)7-20-14-17-12-6-1-3-8(12)13(19)18-14/h2,4-5H,1,3,6-7H2,(H,17,18,19)
InChIKeyADIWVWDZARWCOY-UHFFFAOYSA-N
MW310.78 g/mol
LogP3.34
Rot. Bonds3

About 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135400712) has the molecular formula C14H12ClFN2OS and a molecular weight of 310.78 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135400712
Molecular FormulaC14H12ClFN2OS
Molecular Weight310.78 g/mol
Exact Mass310.03
IUPAC Name2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(SCc2c(F)cccc2Cl)nc2c1CCC2
InChIInChI=1S/C14H12ClFN2OS/c15-10-4-2-5-11(16)9(10)7-20-14-17-12-6-1-3-8(12)13(19)18-14/h2,4-5H,1,3,6-7H2,(H,17,18,19)
InChIKeyADIWVWDZARWCOY-UHFFFAOYSA-N
XLogP3.34
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135400712) is 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(SCc2c(F)cccc2Cl)nc2c1CCC2.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is ADIWVWDZARWCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2OS/c15-10-4-2-5-11(16)9(10)7-20-14-17-12-6-1-3-8(12)13(19)18-14/h2,4-5H,1,3,6-7H2,(H,17,18,19).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 310.78 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135400712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).