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

C21H16ClNO4S — CID 54713261

IUPAC2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCOCc1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C21H16ClNO4S/c1-26-11-15-17-18(24)16(20(25)23-21(17)28-19(15)22)12-6-5-9-14(10-12)27-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,23,24,25)
InChIKeyRFMZUQDRDGMRMO-UHFFFAOYSA-N
MW413.88 g/mol
LogP5.55
Rot. Bonds5

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

2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54713261) has the molecular formula C21H16ClNO4S and a molecular weight of 413.88 g/mol. Its IUPAC name is 2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54713261
Molecular FormulaC21H16ClNO4S
Molecular Weight413.88 g/mol
Exact Mass413.05
IUPAC Name2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCOCc1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C21H16ClNO4S/c1-26-11-15-17-18(24)16(20(25)23-21(17)28-19(15)22)12-6-5-9-14(10-12)27-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,23,24,25)
InChIKeyRFMZUQDRDGMRMO-UHFFFAOYSA-N
XLogP5.55
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.88
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (CID 54713261) is 2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is COCc1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12.
What is the InChIKey of 2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is RFMZUQDRDGMRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO4S/c1-26-11-15-17-18(24)16(20(25)23-21(17)28-19(15)22)12-6-5-9-14(10-12)27-13-7-3-2-4-8-13/h2-10H,11H2,1H3,(H2,23,24,25).
What are the key properties of 2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 413.88 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-hydroxy-3-(methoxymethyl)-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54713261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).