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

C25H24ClNO3S — CID 54679836

IUPAC2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCCCCCCc1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C25H24ClNO3S/c1-2-3-4-8-14-19-21-22(28)20(24(29)27-25(21)31-23(19)26)16-10-9-13-18(15-16)30-17-11-6-5-7-12-17/h5-7,9-13,15H,2-4,8,14H2,1H3,(H2,27,28,29)
InChIKeyMNBLFRBFZLPHFR-UHFFFAOYSA-N
MW453.99 g/mol
LogP7.53
Rot. Bonds8

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

2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54679836) has the molecular formula C25H24ClNO3S and a molecular weight of 453.99 g/mol. Its IUPAC name is 2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54679836
Molecular FormulaC25H24ClNO3S
Molecular Weight453.99 g/mol
Exact Mass453.12
IUPAC Name2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one
SMILESCCCCCCc1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12
InChIInChI=1S/C25H24ClNO3S/c1-2-3-4-8-14-19-21-22(28)20(24(29)27-25(21)31-23(19)26)16-10-9-13-18(15-16)30-17-11-6-5-7-12-17/h5-7,9-13,15H,2-4,8,14H2,1H3,(H2,27,28,29)
InChIKeyMNBLFRBFZLPHFR-UHFFFAOYSA-N
XLogP7.53
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.99
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one (CID 54679836) is 2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is CCCCCCc1c(Cl)sc2[nH]c(=O)c(-c3cccc(Oc4ccccc4)c3)c(O)c12.
What is the InChIKey of 2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is MNBLFRBFZLPHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO3S/c1-2-3-4-8-14-19-21-22(28)20(24(29)27-25(21)31-23(19)26)16-10-9-13-18(15-16)30-17-11-6-5-7-12-17/h5-7,9-13,15H,2-4,8,14H2,1H3,(H2,27,28,29).
What are the key properties of 2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one?
2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 453.99 g/mol, XLogP of 7.53, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-hexyl-4-hydroxy-5-(3-phenoxyphenyl)-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54679836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).