7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol

C18H16ClF3N2O3S — CID 129086895

IUPAC7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol
SMILESCCN(C)c1c(Cl)ccc(C2=C(O)c3ncccc3CS2(=O)=O)c1C(F)(F)F
InChIInChI=1S/C18H16ClF3N2O3S/c1-3-24(2)15-12(19)7-6-11(13(15)18(20,21)22)17-16(25)14-10(5-4-8-23-14)9-28(17,26)27/h4-8,25H,3,9H2,1-2H3
InChIKeyOZSPVPIVCGQUIV-UHFFFAOYSA-N
MW432.85 g/mol
LogP4.52
Rot. Bonds3

About 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol

7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol (PubChem CID 129086895) has the molecular formula C18H16ClF3N2O3S and a molecular weight of 432.85 g/mol. Its IUPAC name is 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol.

Molecular Properties

Compound Name7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol
PubChem CID129086895
Molecular FormulaC18H16ClF3N2O3S
Molecular Weight432.85 g/mol
Exact Mass432.05
IUPAC Name7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol
SMILESCCN(C)c1c(Cl)ccc(C2=C(O)c3ncccc3CS2(=O)=O)c1C(F)(F)F
InChIInChI=1S/C18H16ClF3N2O3S/c1-3-24(2)15-12(19)7-6-11(13(15)18(20,21)22)17-16(25)14-10(5-4-8-23-14)9-28(17,26)27/h4-8,25H,3,9H2,1-2H3
InChIKeyOZSPVPIVCGQUIV-UHFFFAOYSA-N
XLogP4.52
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6,6-Dioxo-7-(2-trifluoromethyl-phenyl)-5,6-dihydro-thiopyrano[4,3-b]pyridin-8-ol
CID 57345399
3-[5-Chloro-3-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
CID 87379934
3-[5-Chloro-2-(1-fluoroethenyl)-3-morpholin-4-ylphenyl]-1-(2,2-difluoroethyl)-2,2-dioxopyrido[3,2-c]thiazin-4-ol
CID 88901328
N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide
CID 118456801
N-[6-chloro-3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
CID 118456804
N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide
CID 118456807
N-[2,6-dichloro-3-(3-fluoro-8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)phenyl]-N-methylmethanesulfonamide
CID 118456810
N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
CID 118456823
N-[6-chloro-3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
CID 118456826
N-[3-(8-hydroxy-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
CID 118456844
N-[3-(8-hydroxy-5,5-dimethyl-6-sulfinylthiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
CID 118456845
N-[3-(8-hydroxy-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-7-yl)-2-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
CID 118456847

Frequently Asked Questions

What is the IUPAC name of 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol?
The IUPAC name of 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol (CID 129086895) is 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol.
What is the SMILES notation for 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol?
The canonical SMILES for 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol is CCN(C)c1c(Cl)ccc(C2=C(O)c3ncccc3CS2(=O)=O)c1C(F)(F)F.
What is the InChIKey of 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol?
The InChIKey is OZSPVPIVCGQUIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N2O3S/c1-3-24(2)15-12(19)7-6-11(13(15)18(20,21)22)17-16(25)14-10(5-4-8-23-14)9-28(17,26)27/h4-8,25H,3,9H2,1-2H3.
What are the key properties of 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol?
7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol has a molecular weight of 432.85 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-6,6-dioxo-5H-thiopyrano[4,3-b]pyridin-8-ol is sourced from PubChem (CID 129086895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).