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

C20H20ClF3N2O3S — CID 129086900

IUPAC7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol
SMILESCCN(C)c1c(Cl)ccc(C2=C(O)c3ncccc3C(C)(C)S2(=O)=O)c1C(F)(F)F
InChIInChI=1S/C20H20ClF3N2O3S/c1-5-26(4)16-13(21)9-8-11(14(16)20(22,23)24)18-17(27)15-12(7-6-10-25-15)19(2,3)30(18,28)29/h6-10,27H,5H2,1-4H3
InChIKeyBCPWSMFKDBOISS-UHFFFAOYSA-N
MW460.91 g/mol
LogP5.26
Rot. Bonds3

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

7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol (PubChem CID 129086900) has the molecular formula C20H20ClF3N2O3S and a molecular weight of 460.91 g/mol. Its IUPAC name is 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol.

Molecular Properties

Compound Name7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol
PubChem CID129086900
Molecular FormulaC20H20ClF3N2O3S
Molecular Weight460.91 g/mol
Exact Mass460.08
IUPAC Name7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol
SMILESCCN(C)c1c(Cl)ccc(C2=C(O)c3ncccc3C(C)(C)S2(=O)=O)c1C(F)(F)F
InChIInChI=1S/C20H20ClF3N2O3S/c1-5-26(4)16-13(21)9-8-11(14(16)20(22,23)24)18-17(27)15-12(7-6-10-25-15)19(2,3)30(18,28)29/h6-10,27H,5H2,1-4H3
InChIKeyBCPWSMFKDBOISS-UHFFFAOYSA-N
XLogP5.26
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.91
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol?
The IUPAC name of 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol (CID 129086900) is 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol.
What is the SMILES notation for 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol?
The canonical SMILES for 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol is CCN(C)c1c(Cl)ccc(C2=C(O)c3ncccc3C(C)(C)S2(=O)=O)c1C(F)(F)F.
What is the InChIKey of 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol?
The InChIKey is BCPWSMFKDBOISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O3S/c1-5-26(4)16-13(21)9-8-11(14(16)20(22,23)24)18-17(27)15-12(7-6-10-25-15)19(2,3)30(18,28)29/h6-10,27H,5H2,1-4H3.
What are the key properties of 7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol?
7-[4-chloro-3-[ethyl(methyl)amino]-2-(trifluoromethyl)phenyl]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol has a molecular weight of 460.91 g/mol, XLogP of 5.26, 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]-5,5-dimethyl-6,6-dioxothiopyrano[4,3-b]pyridin-8-ol is sourced from PubChem (CID 129086900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).