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

C22H16ClNO3S — CID 54705633

IUPAC2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESO=c1[nH]c2sc(Cl)c(C3CC3)c2c(O)c1-c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H16ClNO3S/c23-20-16(12-9-10-12)18-19(25)17(21(26)24-22(18)28-20)13-5-4-8-15(11-13)27-14-6-2-1-3-7-14/h1-8,11-12H,9-10H2,(H2,24,25,26)
InChIKeySZMAZZVZQMTUFJ-UHFFFAOYSA-N
MW409.89 g/mol
LogP6.29
Rot. Bonds4

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

2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54705633) has the molecular formula C22H16ClNO3S and a molecular weight of 409.89 g/mol. Its IUPAC name is 2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54705633
Molecular FormulaC22H16ClNO3S
Molecular Weight409.89 g/mol
Exact Mass409.05
IUPAC Name2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESO=c1[nH]c2sc(Cl)c(C3CC3)c2c(O)c1-c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C22H16ClNO3S/c23-20-16(12-9-10-12)18-19(25)17(21(26)24-22(18)28-20)13-5-4-8-15(11-13)27-14-6-2-1-3-7-14/h1-8,11-12H,9-10H2,(H2,24,25,26)
InChIKeySZMAZZVZQMTUFJ-UHFFFAOYSA-N
XLogP6.29
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.89
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (CID 54705633) is 2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is O=c1[nH]c2sc(Cl)c(C3CC3)c2c(O)c1-c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is SZMAZZVZQMTUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClNO3S/c23-20-16(12-9-10-12)18-19(25)17(21(26)24-22(18)28-20)13-5-4-8-15(11-13)27-14-6-2-1-3-7-14/h1-8,11-12H,9-10H2,(H2,24,25,26).
What are the key properties of 2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 409.89 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-cyclopropyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54705633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).