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

C20H14ClNO3S — CID 54702857

IUPAC2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C20H14ClNO3S/c1-11-15-17(23)16(19(24)22-20(15)26-18(11)21)12-6-5-9-14(10-12)25-13-7-3-2-4-8-13/h2-10H,1H3,(H2,22,23,24)
InChIKeyWHNRNSBFFQOJPP-UHFFFAOYSA-N
MW383.86 g/mol
LogP5.72
Rot. Bonds3

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

2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54702857) has the molecular formula C20H14ClNO3S and a molecular weight of 383.86 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54702857
Molecular FormulaC20H14ClNO3S
Molecular Weight383.86 g/mol
Exact Mass383.04
IUPAC Name2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCc1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C20H14ClNO3S/c1-11-15-17(23)16(19(24)22-20(15)26-18(11)21)12-6-5-9-14(10-12)25-13-7-3-2-4-8-13/h2-10H,1H3,(H2,22,23,24)
InChIKeyWHNRNSBFFQOJPP-UHFFFAOYSA-N
XLogP5.72
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.86
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (CID 54702857) is 2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is Cc1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12.
What is the InChIKey of 2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is WHNRNSBFFQOJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO3S/c1-11-15-17(23)16(19(24)22-20(15)26-18(11)21)12-6-5-9-14(10-12)25-13-7-3-2-4-8-13/h2-10H,1H3,(H2,22,23,24).
What are the key properties of 2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 383.86 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxy-3-methyl-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54702857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).