2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one

C20H11ClF3NO2S — CID 54747280

IUPAC2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one
SMILESO=c1[nH]c2sc(Cl)c(-c3ccccc3)c2c(O)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H11ClF3NO2S/c21-17-13(10-5-2-1-3-6-10)15-16(26)14(18(27)25-19(15)28-17)11-7-4-8-12(9-11)20(22,23)24/h1-9H,(H2,25,26,27)
InChIKeyLHAASRBODGNGKU-UHFFFAOYSA-N
MW421.83 g/mol
LogP6.30
Rot. Bonds2

About 2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one

2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54747280) has the molecular formula C20H11ClF3NO2S and a molecular weight of 421.83 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54747280
Molecular FormulaC20H11ClF3NO2S
Molecular Weight421.83 g/mol
Exact Mass421.02
IUPAC Name2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one
SMILESO=c1[nH]c2sc(Cl)c(-c3ccccc3)c2c(O)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H11ClF3NO2S/c21-17-13(10-5-2-1-3-6-10)15-16(26)14(18(27)25-19(15)28-17)11-7-4-8-12(9-11)20(22,23)24/h1-9H,(H2,25,26,27)
InChIKeyLHAASRBODGNGKU-UHFFFAOYSA-N
XLogP6.30
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.83
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one with MolForge

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Related Compounds

2-(2-Chlorobenzamido)-4-phenylthiophene-3-carboxylic acid
CID 1354069
2-[(4-Chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 2259677
2-[(3-Chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 759999
3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
CID 54685369
2-Chloro-3-methyl-4-hydroxy-5-phenyl-6,7-dihydro-thieno[2,3-b]pyridin-6-one
CID 54702832
2-chloro-4-hydroxy-5-phenyl-3-propan-2-yl-7H-thieno[2,3-b]pyridin-6-one
CID 54716751
Dfbta
CID 163409120
2-[(2-Chlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 882247
2-chloro-3-cyclopropyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
CID 54685363
2-chloro-3-ethyl-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
CID 54716750
4-hydroxy-3-phenyl-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-b]pyridin-2-one
CID 54697515
4-hydroxy-2,3-dimethyl-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
CID 54720396

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one (CID 54747280) is 2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one is O=c1[nH]c2sc(Cl)c(-c3ccccc3)c2c(O)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is LHAASRBODGNGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF3NO2S/c21-17-13(10-5-2-1-3-6-10)15-16(26)14(18(27)25-19(15)28-17)11-7-4-8-12(9-11)20(22,23)24/h1-9H,(H2,25,26,27).
What are the key properties of 2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one?
2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 421.83 g/mol, XLogP of 6.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54747280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).