2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one

C25H22ClF3N2O3S — CID 87628311

IUPAC2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one
SMILESCC(C)(CC(O)(Cn1ccc(=O)c2sc(Cl)cc21)C(F)(F)F)c1cc(-c2cccnc2)ccc1O
InChIInChI=1S/C25H22ClF3N2O3S/c1-23(2,17-10-15(5-6-19(17)32)16-4-3-8-30-12-16)13-24(34,25(27,28)29)14-31-9-7-20(33)22-18(31)11-21(26)35-22/h3-12,32,34H,13-14H2,1-2H3
InChIKeyYYZAYTJLTQGBDF-UHFFFAOYSA-N
MW522.98 g/mol
LogP6.15
Rot. Bonds6

About 2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one

2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one (PubChem CID 87628311) has the molecular formula C25H22ClF3N2O3S and a molecular weight of 522.98 g/mol. Its IUPAC name is 2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one.

Molecular Properties

Compound Name2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one
PubChem CID87628311
Molecular FormulaC25H22ClF3N2O3S
Molecular Weight522.98 g/mol
Exact Mass522.10
IUPAC Name2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one
SMILESCC(C)(CC(O)(Cn1ccc(=O)c2sc(Cl)cc21)C(F)(F)F)c1cc(-c2cccnc2)ccc1O
InChIInChI=1S/C25H22ClF3N2O3S/c1-23(2,17-10-15(5-6-19(17)32)16-4-3-8-30-12-16)13-24(34,25(27,28)29)14-31-9-7-20(33)22-18(31)11-21(26)35-22/h3-12,32,34H,13-14H2,1-2H3
InChIKeyYYZAYTJLTQGBDF-UHFFFAOYSA-N
XLogP6.15
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.98
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one?
The IUPAC name of 2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one (CID 87628311) is 2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one.
What is the SMILES notation for 2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one?
The canonical SMILES for 2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one is CC(C)(CC(O)(Cn1ccc(=O)c2sc(Cl)cc21)C(F)(F)F)c1cc(-c2cccnc2)ccc1O.
What is the InChIKey of 2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one?
The InChIKey is YYZAYTJLTQGBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N2O3S/c1-23(2,17-10-15(5-6-19(17)32)16-4-3-8-30-12-16)13-24(34,25(27,28)29)14-31-9-7-20(33)22-18(31)11-21(26)35-22/h3-12,32,34H,13-14H2,1-2H3.
What are the key properties of 2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one?
2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one has a molecular weight of 522.98 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-hydroxy-4-(2-hydroxy-5-pyridin-3-ylphenyl)-4-methyl-2-(trifluoromethyl)pentyl]thieno[3,2-b]pyridin-7-one is sourced from PubChem (CID 87628311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).