2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one

C22H15ClFNO3S — CID 72715311

IUPAC2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one
SMILESO=c1[nH]c2sc(Cl)c(-c3ccc4c(c3O)CCC4)c2c(O)c1-c1cccc(F)c1
InChIInChI=1S/C22H15ClFNO3S/c23-20-16(14-8-7-10-3-2-6-13(10)18(14)26)17-19(27)15(21(28)25-22(17)29-20)11-4-1-5-12(24)9-11/h1,4-5,7-9,26H,2-3,6H2,(H2,25,27,28)
InChIKeyWVPFNPJRPTZIIS-UHFFFAOYSA-N
MW427.88 g/mol
LogP5.62
Rot. Bonds2

About 2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one

2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 72715311) has the molecular formula C22H15ClFNO3S and a molecular weight of 427.88 g/mol. Its IUPAC name is 2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one
PubChem CID72715311
Molecular FormulaC22H15ClFNO3S
Molecular Weight427.88 g/mol
Exact Mass427.04
IUPAC Name2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one
SMILESO=c1[nH]c2sc(Cl)c(-c3ccc4c(c3O)CCC4)c2c(O)c1-c1cccc(F)c1
InChIInChI=1S/C22H15ClFNO3S/c23-20-16(14-8-7-10-3-2-6-13(10)18(14)26)17-19(27)15(21(28)25-22(17)29-20)11-4-1-5-12(24)9-11/h1,4-5,7-9,26H,2-3,6H2,(H2,25,27,28)
InChIKeyWVPFNPJRPTZIIS-UHFFFAOYSA-N
XLogP5.62
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one (CID 72715311) is 2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one is O=c1[nH]c2sc(Cl)c(-c3ccc4c(c3O)CCC4)c2c(O)c1-c1cccc(F)c1.
What is the InChIKey of 2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is WVPFNPJRPTZIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClFNO3S/c23-20-16(14-8-7-10-3-2-6-13(10)18(14)26)17-19(27)15(21(28)25-22(17)29-20)11-4-1-5-12(24)9-11/h1,4-5,7-9,26H,2-3,6H2,(H2,25,27,28).
What are the key properties of 2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one?
2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 427.88 g/mol, XLogP of 5.62, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-fluorophenyl)-4-hydroxy-3-(4-hydroxy-2,3-dihydro-1H-inden-5-yl)-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 72715311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).