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

C21H16ClNO3S — CID 54710699

IUPAC2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCCc1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C21H16ClNO3S/c1-2-15-17-18(24)16(20(25)23-21(17)27-19(15)22)12-7-6-10-14(11-12)26-13-8-4-3-5-9-13/h3-11H,2H2,1H3,(H2,23,24,25)
InChIKeyNMSGSKJHOXWVHZ-UHFFFAOYSA-N
MW397.88 g/mol
LogP5.97
Rot. Bonds4

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

2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54710699) has the molecular formula C21H16ClNO3S and a molecular weight of 397.88 g/mol. Its IUPAC name is 2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54710699
Molecular FormulaC21H16ClNO3S
Molecular Weight397.88 g/mol
Exact Mass397.05
IUPAC Name2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCCc1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C21H16ClNO3S/c1-2-15-17-18(24)16(20(25)23-21(17)27-19(15)22)12-7-6-10-14(11-12)26-13-8-4-3-5-9-13/h3-11H,2H2,1H3,(H2,23,24,25)
InChIKeyNMSGSKJHOXWVHZ-UHFFFAOYSA-N
XLogP5.97
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.88
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (CID 54710699) is 2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is CCc1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12.
What is the InChIKey of 2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is NMSGSKJHOXWVHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3S/c1-2-15-17-18(24)16(20(25)23-21(17)27-19(15)22)12-7-6-10-14(11-12)26-13-8-4-3-5-9-13/h3-11H,2H2,1H3,(H2,23,24,25).
What are the key properties of 2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 397.88 g/mol, XLogP of 5.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-ethyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54710699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).