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

C20H14ClNO4S — CID 54706504

IUPAC2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESO=c1[nH]c2sc(Cl)c(CO)c2c(O)c1-c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H14ClNO4S/c21-18-14(10-23)16-17(24)15(19(25)22-20(16)27-18)11-5-4-8-13(9-11)26-12-6-2-1-3-7-12/h1-9,23H,10H2,(H2,22,24,25)
InChIKeyZGTRHTFFJCXKSK-UHFFFAOYSA-N
MW399.86 g/mol
LogP4.90
Rot. Bonds4

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

2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54706504) has the molecular formula C20H14ClNO4S and a molecular weight of 399.86 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54706504
Molecular FormulaC20H14ClNO4S
Molecular Weight399.86 g/mol
Exact Mass399.03
IUPAC Name2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESO=c1[nH]c2sc(Cl)c(CO)c2c(O)c1-c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C20H14ClNO4S/c21-18-14(10-23)16-17(24)15(19(25)22-20(16)27-18)11-5-4-8-13(9-11)26-12-6-2-1-3-7-12/h1-9,23H,10H2,(H2,22,24,25)
InChIKeyZGTRHTFFJCXKSK-UHFFFAOYSA-N
XLogP4.90
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.86
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (CID 54706504) is 2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is O=c1[nH]c2sc(Cl)c(CO)c2c(O)c1-c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is ZGTRHTFFJCXKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO4S/c21-18-14(10-23)16-17(24)15(19(25)22-20(16)27-18)11-5-4-8-13(9-11)26-12-6-2-1-3-7-12/h1-9,23H,10H2,(H2,22,24,25).
What are the key properties of 2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 399.86 g/mol, XLogP of 4.90, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxy-3-(hydroxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54706504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).