3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

C19H15ClF3N3O2S — CID 167856050

IUPAC3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC1Cc2cc(C(F)(F)F)cc(Cl)c2N(C(=O)Cn2cnc3sccc3c2=O)C1
InChIInChI=1S/C19H15ClF3N3O2S/c1-10-4-11-5-12(19(21,22)23)6-14(20)16(11)26(7-10)15(27)8-25-9-24-17-13(18(25)28)2-3-29-17/h2-3,5-6,9-10H,4,7-8H2,1H3
InChIKeyFRTDILHQQONJMZ-UHFFFAOYSA-N
MW441.86 g/mol
LogP4.36
Rot. Bonds2

About 3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one

3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (PubChem CID 167856050) has the molecular formula C19H15ClF3N3O2S and a molecular weight of 441.86 g/mol. Its IUPAC name is 3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
PubChem CID167856050
Molecular FormulaC19H15ClF3N3O2S
Molecular Weight441.86 g/mol
Exact Mass441.05
IUPAC Name3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one
SMILESCC1Cc2cc(C(F)(F)F)cc(Cl)c2N(C(=O)Cn2cnc3sccc3c2=O)C1
InChIInChI=1S/C19H15ClF3N3O2S/c1-10-4-11-5-12(19(21,22)23)6-14(20)16(11)26(7-10)15(27)8-25-9-24-17-13(18(25)28)2-3-29-17/h2-3,5-6,9-10H,4,7-8H2,1H3
InChIKeyFRTDILHQQONJMZ-UHFFFAOYSA-N
XLogP4.36
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.86
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one (CID 167856050) is 3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is CC1Cc2cc(C(F)(F)F)cc(Cl)c2N(C(=O)Cn2cnc3sccc3c2=O)C1.
What is the InChIKey of 3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
The InChIKey is FRTDILHQQONJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF3N3O2S/c1-10-4-11-5-12(19(21,22)23)6-14(20)16(11)26(7-10)15(27)8-25-9-24-17-13(18(25)28)2-3-29-17/h2-3,5-6,9-10H,4,7-8H2,1H3.
What are the key properties of 3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one?
3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one has a molecular weight of 441.86 g/mol, XLogP of 4.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[8-chloro-3-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-2-oxoethyl]thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 167856050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).