4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C19H16ClFN2O2S — CID 7422603

IUPAC4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccco1)CCC2
InChIInChI=1S/C19H16ClFN2O2S/c20-15-6-2-7-16(21)14(15)11-26-18-13-5-1-8-17(13)23(19(24)22-18)10-12-4-3-9-25-12/h2-4,6-7,9H,1,5,8,10-11H2
InChIKeyLNWLLYDHIAKLIF-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.46
Rot. Bonds5

About 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 7422603) has the molecular formula C19H16ClFN2O2S and a molecular weight of 390.87 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID7422603
Molecular FormulaC19H16ClFN2O2S
Molecular Weight390.87 g/mol
Exact Mass390.06
IUPAC Name4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccco1)CCC2
InChIInChI=1S/C19H16ClFN2O2S/c20-15-6-2-7-16(21)14(15)11-26-18-13-5-1-8-17(13)23(19(24)22-18)10-12-4-3-9-25-12/h2-4,6-7,9H,1,5,8,10-11H2
InChIKeyLNWLLYDHIAKLIF-UHFFFAOYSA-N
XLogP4.46
TPSA48.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(3-hydroxypropyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 41246103
1-(furan-2-ylmethyl)-4-[(2-methylphenyl)methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
CID 7422597
1-(furan-2-ylmethyl)-4-(naphthalen-1-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 7596791
1-(furan-2-ylmethyl)-4-(pyridin-3-ylmethylsulfanyl)-5,6,7,8-tetrahydroquinazolin-2-one
CID 40518899
1-(furan-2-ylmethyl)-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-5,6,7,8-tetrahydroquinazolin-2-one
CID 7596576
N-(2,4-difluorophenyl)-2-[[1-(furan-2-ylmethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 27555193
N-[(4-fluorophenyl)methyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]acetamide
CID 7422567
2-[[1-(furan-2-ylmethyl)-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]sulfanyl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 7596671
N-(2,3-dimethylphenyl)-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 7596536
N-[3,5-bis(trifluoromethyl)phenyl]-2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]acetamide
CID 43995540
2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 7596565
2-[[1-(furan-2-ylmethyl)-2-oxo-5,6,7,8-tetrahydroquinazolin-4-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7596682

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 7422603) is 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2c(F)cccc2Cl)c2c(n1Cc1ccco1)CCC2.
What is the InChIKey of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is LNWLLYDHIAKLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN2O2S/c20-15-6-2-7-16(21)14(15)11-26-18-13-5-1-8-17(13)23(19(24)22-18)10-12-4-3-9-25-12/h2-4,6-7,9H,1,5,8,10-11H2.
What are the key properties of 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 390.87 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-(furan-2-ylmethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 7422603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).