1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

C20H17F3N2OS2 — CID 41099637

IUPAC1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c(n1Cc1cccs1)CCC2
InChIInChI=1S/C20H17F3N2OS2/c21-20(22,23)14-8-6-13(7-9-14)12-28-18-16-4-1-5-17(16)25(19(26)24-18)11-15-3-2-10-27-15/h2-3,6-10H,1,4-5,11-12H2
InChIKeyQQSFFAIJKKXRLI-UHFFFAOYSA-N
MW422.50 g/mol
LogP5.15
Rot. Bonds5

About 1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one

1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (PubChem CID 41099637) has the molecular formula C20H17F3N2OS2 and a molecular weight of 422.50 g/mol. Its IUPAC name is 1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
PubChem CID41099637
Molecular FormulaC20H17F3N2OS2
Molecular Weight422.50 g/mol
Exact Mass422.07
IUPAC Name1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one
SMILESO=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c(n1Cc1cccs1)CCC2
InChIInChI=1S/C20H17F3N2OS2/c21-20(22,23)14-8-6-13(7-9-14)12-28-18-16-4-1-5-17(16)25(19(26)24-18)11-15-3-2-10-27-15/h2-3,6-10H,1,4-5,11-12H2
InChIKeyQQSFFAIJKKXRLI-UHFFFAOYSA-N
XLogP5.15
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.50
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The IUPAC name of 1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one (CID 41099637) is 1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one.
What is the SMILES notation for 1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The canonical SMILES for 1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is O=c1nc(SCc2ccc(C(F)(F)F)cc2)c2c(n1Cc1cccs1)CCC2.
What is the InChIKey of 1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
The InChIKey is QQSFFAIJKKXRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2OS2/c21-20(22,23)14-8-6-13(7-9-14)12-28-18-16-4-1-5-17(16)25(19(26)24-18)11-15-3-2-10-27-15/h2-3,6-10H,1,4-5,11-12H2.
What are the key properties of 1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one?
1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one has a molecular weight of 422.50 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thiophen-2-ylmethyl)-4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-one is sourced from PubChem (CID 41099637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).