6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one

C18H16F3NO4S — CID 123381073

IUPAC6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(CS(C)=O)ccc2OCC(F)(F)F)c2ccoc2c1=O
InChIInChI=1S/C18H16F3NO4S/c1-22-8-14(12-5-6-25-16(12)17(22)23)13-7-11(9-27(2)24)3-4-15(13)26-10-18(19,20)21/h3-8H,9-10H2,1-2H3
InChIKeyBJNNFCDUVQPVBZ-UHFFFAOYSA-N
MW399.39 g/mol
LogP3.62
Rot. Bonds5

About 6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one

6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one (PubChem CID 123381073) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is 6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one
PubChem CID123381073
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC Name6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one
SMILESCn1cc(-c2cc(CS(C)=O)ccc2OCC(F)(F)F)c2ccoc2c1=O
InChIInChI=1S/C18H16F3NO4S/c1-22-8-14(12-5-6-25-16(12)17(22)23)13-7-11(9-27(2)24)3-4-15(13)26-10-18(19,20)21/h3-8H,9-10H2,1-2H3
InChIKeyBJNNFCDUVQPVBZ-UHFFFAOYSA-N
XLogP3.62
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one?
The IUPAC name of 6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one (CID 123381073) is 6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one.
What is the SMILES notation for 6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one?
The canonical SMILES for 6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one is Cn1cc(-c2cc(CS(C)=O)ccc2OCC(F)(F)F)c2ccoc2c1=O.
What is the InChIKey of 6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one?
The InChIKey is BJNNFCDUVQPVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-22-8-14(12-5-6-25-16(12)17(22)23)13-7-11(9-27(2)24)3-4-15(13)26-10-18(19,20)21/h3-8H,9-10H2,1-2H3.
What are the key properties of 6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one?
6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one has a molecular weight of 399.39 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[5-(methylsulfinylmethyl)-2-(2,2,2-trifluoroethoxy)phenyl]furo[2,3-c]pyridin-7-one is sourced from PubChem (CID 123381073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).