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

C20H14ClNO3S — CID 66936459

IUPAC2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1ccc(-c2c(Cl)sc3[nH]c(=O)c(-c4ccccc4)c(O)c23)c(O)c1
InChIInChI=1S/C20H14ClNO3S/c1-10-7-8-12(13(23)9-10)15-16-17(24)14(11-5-3-2-4-6-11)19(25)22-20(16)26-18(15)21/h2-9,23H,1H3,(H2,22,24,25)
InChIKeyTXOFLYGJMNFFLV-UHFFFAOYSA-N
MW383.86 g/mol
LogP5.30
Rot. Bonds2

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

2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 66936459) has the molecular formula C20H14ClNO3S and a molecular weight of 383.86 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
PubChem CID66936459
Molecular FormulaC20H14ClNO3S
Molecular Weight383.86 g/mol
Exact Mass383.04
IUPAC Name2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1ccc(-c2c(Cl)sc3[nH]c(=O)c(-c4ccccc4)c(O)c23)c(O)c1
InChIInChI=1S/C20H14ClNO3S/c1-10-7-8-12(13(23)9-10)15-16-17(24)14(11-5-3-2-4-6-11)19(25)22-20(16)26-18(15)21/h2-9,23H,1H3,(H2,22,24,25)
InChIKeyTXOFLYGJMNFFLV-UHFFFAOYSA-N
XLogP5.30
TPSA73.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.86
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (CID 66936459) is 2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is Cc1ccc(-c2c(Cl)sc3[nH]c(=O)c(-c4ccccc4)c(O)c23)c(O)c1.
What is the InChIKey of 2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is TXOFLYGJMNFFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO3S/c1-10-7-8-12(13(23)9-10)15-16-17(24)14(11-5-3-2-4-6-11)19(25)22-20(16)26-18(15)21/h2-9,23H,1H3,(H2,22,24,25).
What are the key properties of 2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 383.86 g/mol, XLogP of 5.30, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxy-3-(2-hydroxy-4-methylphenyl)-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 66936459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).