2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H17F3N2O3S — CID 169265286

IUPAC2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CC(F)(F)F)c(C2CC2)c1
InChIInChI=1S/C22H17F3N2O3S/c1-30-12-7-8-13(15(9-12)11-5-6-11)19-26-20-17(21(29)27(19)10-22(23,24)25)14-3-2-4-16(28)18(14)31-20/h2-4,7-9,11,28H,5-6,10H2,1H3
InChIKeyJKNHKSJHWZVYNX-UHFFFAOYSA-N
MW446.45 g/mol
LogP5.43
Rot. Bonds4

About 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 169265286) has the molecular formula C22H17F3N2O3S and a molecular weight of 446.45 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID169265286
Molecular FormulaC22H17F3N2O3S
Molecular Weight446.45 g/mol
Exact Mass446.09
IUPAC Name2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CC(F)(F)F)c(C2CC2)c1
InChIInChI=1S/C22H17F3N2O3S/c1-30-12-7-8-13(15(9-12)11-5-6-11)19-26-20-17(21(29)27(19)10-22(23,24)25)14-3-2-4-16(28)18(14)31-20/h2-4,7-9,11,28H,5-6,10H2,1H3
InChIKeyJKNHKSJHWZVYNX-UHFFFAOYSA-N
XLogP5.43
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.45
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 169265286) is 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is COc1ccc(-c2nc3sc4c(O)cccc4c3c(=O)n2CC(F)(F)F)c(C2CC2)c1.
What is the InChIKey of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is JKNHKSJHWZVYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N2O3S/c1-30-12-7-8-13(15(9-12)11-5-6-11)19-26-20-17(21(29)27(19)10-22(23,24)25)14-3-2-4-16(28)18(14)31-20/h2-4,7-9,11,28H,5-6,10H2,1H3.
What are the key properties of 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 446.45 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-4-methoxyphenyl)-8-hydroxy-3-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 169265286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).