6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one

C16H13Cl2NO3S — CID 123717276

IUPAC6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one
SMILESCC1(C)c2ncccc2C(=O)C(c2c(Cl)cccc2Cl)S1(=O)=O
InChIInChI=1S/C16H13Cl2NO3S/c1-16(2)15-9(5-4-8-19-15)13(20)14(23(16,21)22)12-10(17)6-3-7-11(12)18/h3-8,14H,1-2H3
InChIKeyWBRXRFANERXXSK-UHFFFAOYSA-N
MW370.26 g/mol
LogP3.98
Rot. Bonds1

About 6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one

6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one (PubChem CID 123717276) has the molecular formula C16H13Cl2NO3S and a molecular weight of 370.26 g/mol. Its IUPAC name is 6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one
PubChem CID123717276
Molecular FormulaC16H13Cl2NO3S
Molecular Weight370.26 g/mol
Exact Mass369.00
IUPAC Name6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one
SMILESCC1(C)c2ncccc2C(=O)C(c2c(Cl)cccc2Cl)S1(=O)=O
InChIInChI=1S/C16H13Cl2NO3S/c1-16(2)15-9(5-4-8-19-15)13(20)14(23(16,21)22)12-10(17)6-3-7-11(12)18/h3-8,14H,1-2H3
InChIKeyWBRXRFANERXXSK-UHFFFAOYSA-N
XLogP3.98
TPSA64.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one?
The IUPAC name of 6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one (CID 123717276) is 6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one.
What is the SMILES notation for 6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one?
The canonical SMILES for 6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one is CC1(C)c2ncccc2C(=O)C(c2c(Cl)cccc2Cl)S1(=O)=O.
What is the InChIKey of 6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one?
The InChIKey is WBRXRFANERXXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2NO3S/c1-16(2)15-9(5-4-8-19-15)13(20)14(23(16,21)22)12-10(17)6-3-7-11(12)18/h3-8,14H,1-2H3.
What are the key properties of 6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one?
6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one has a molecular weight of 370.26 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichlorophenyl)-8,8-dimethyl-7,7-dioxothiopyrano[3,4-b]pyridin-5-one is sourced from PubChem (CID 123717276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).