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

C20H14ClNO4S2 — CID 54747277

IUPAC2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCS(=O)(=O)c1cccc(-c2c(O)c3c(-c4ccccc4)c(Cl)sc3[nH]c2=O)c1
InChIInChI=1S/C20H14ClNO4S2/c1-28(25,26)13-9-5-8-12(10-13)15-17(23)16-14(11-6-3-2-4-7-11)18(21)27-20(16)22-19(15)24/h2-10H,1H3,(H2,22,23,24)
InChIKeyLZVMVHNYKUQCCF-UHFFFAOYSA-N
MW431.92 g/mol
LogP4.69
Rot. Bonds3

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

2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54747277) has the molecular formula C20H14ClNO4S2 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54747277
Molecular FormulaC20H14ClNO4S2
Molecular Weight431.92 g/mol
Exact Mass431.01
IUPAC Name2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCS(=O)(=O)c1cccc(-c2c(O)c3c(-c4ccccc4)c(Cl)sc3[nH]c2=O)c1
InChIInChI=1S/C20H14ClNO4S2/c1-28(25,26)13-9-5-8-12(10-13)15-17(23)16-14(11-6-3-2-4-7-11)18(21)27-20(16)22-19(15)24/h2-10H,1H3,(H2,22,23,24)
InChIKeyLZVMVHNYKUQCCF-UHFFFAOYSA-N
XLogP4.69
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.92
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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
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-3,5-diphenyl-7H-thieno[2,3-b]pyridin-6-one
CID 54729531
2-chloro-4-hydroxy-3-phenyl-5-[4-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one
CID 54747269
2-chloro-4-hydroxy-3-phenyl-5-[3-(trifluoromethyl)phenyl]-7H-thieno[2,3-b]pyridin-6-one
CID 54747280
3-(4-fluorophenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
CID 54747285
2-chloro-3-(4-fluorophenyl)-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
CID 54747286
3-[2-chloro-3-(4-fluorophenyl)-4-hydroxy-6-oxo-7H-thieno[2,3-b]pyridin-5-yl]benzoic acid
CID 54747294

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one (CID 54747277) is 2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one is CS(=O)(=O)c1cccc(-c2c(O)c3c(-c4ccccc4)c(Cl)sc3[nH]c2=O)c1.
What is the InChIKey of 2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is LZVMVHNYKUQCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO4S2/c1-28(25,26)13-9-5-8-12(10-13)15-17(23)16-14(11-6-3-2-4-7-11)18(21)27-20(16)22-19(15)24/h2-10H,1H3,(H2,22,23,24).
What are the key properties of 2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one?
2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 431.92 g/mol, XLogP of 4.69, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxy-5-(3-methylsulfonylphenyl)-3-phenyl-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54747277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).