1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one

C21H18F3N3O2S — CID 1164778

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
SMILESO=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCCc2ccccc21
InChIInChI=1S/C21H18F3N3O2S/c22-21(23,24)18-13-15(17-8-4-11-29-17)25-20(26-18)30-12-9-19(28)27-10-3-6-14-5-1-2-7-16(14)27/h1-2,4-5,7-8,11,13H,3,6,9-10,12H2
InChIKeyJTCWCXZOGWSWIJ-UHFFFAOYSA-N
MW433.46 g/mol
LogP5.22
Rot. Bonds5

About 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one

1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one (PubChem CID 1164778) has the molecular formula C21H18F3N3O2S and a molecular weight of 433.46 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
PubChem CID1164778
Molecular FormulaC21H18F3N3O2S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
SMILESO=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCCc2ccccc21
InChIInChI=1S/C21H18F3N3O2S/c22-21(23,24)18-13-15(17-8-4-11-29-17)25-20(26-18)30-12-9-19(28)27-10-3-6-14-5-1-2-7-16(14)27/h1-2,4-5,7-8,11,13H,3,6,9-10,12H2
InChIKeyJTCWCXZOGWSWIJ-UHFFFAOYSA-N
XLogP5.22
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.46
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one (CID 1164778) is 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one is O=C(CCSc1nc(-c2ccco2)cc(C(F)(F)F)n1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
The InChIKey is JTCWCXZOGWSWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2S/c22-21(23,24)18-13-15(17-8-4-11-29-17)25-20(26-18)30-12-9-19(28)27-10-3-6-14-5-1-2-7-16(14)27/h1-2,4-5,7-8,11,13H,3,6,9-10,12H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one?
1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one has a molecular weight of 433.46 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one is sourced from PubChem (CID 1164778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).