3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one

C17H16ClNO2S — CID 54685369

IUPAC3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCCC(C)c1c(Cl)sc2[nH]c(=O)c(-c3ccccc3)c(O)c12
InChIInChI=1S/C17H16ClNO2S/c1-3-9(2)11-13-14(20)12(10-7-5-4-6-8-10)16(21)19-17(13)22-15(11)18/h4-9H,3H2,1-2H3,(H2,19,20,21)
InChIKeyZZXFVSNDCYCIHM-UHFFFAOYSA-N
MW333.84 g/mol
LogP5.13
Rot. Bonds3

About 3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one

3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (PubChem CID 54685369) has the molecular formula C17H16ClNO2S and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.

Molecular Properties

Compound Name3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
PubChem CID54685369
Molecular FormulaC17H16ClNO2S
Molecular Weight333.84 g/mol
Exact Mass333.06
IUPAC Name3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one
SMILESCCC(C)c1c(Cl)sc2[nH]c(=O)c(-c3ccccc3)c(O)c12
InChIInChI=1S/C17H16ClNO2S/c1-3-9(2)11-13-14(20)12(10-7-5-4-6-8-10)16(21)19-17(13)22-15(11)18/h4-9H,3H2,1-2H3,(H2,19,20,21)
InChIKeyZZXFVSNDCYCIHM-UHFFFAOYSA-N
XLogP5.13
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.84
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The IUPAC name of 3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one (CID 54685369) is 3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one.
What is the SMILES notation for 3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The canonical SMILES for 3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is CCC(C)c1c(Cl)sc2[nH]c(=O)c(-c3ccccc3)c(O)c12.
What is the InChIKey of 3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
The InChIKey is ZZXFVSNDCYCIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO2S/c1-3-9(2)11-13-14(20)12(10-7-5-4-6-8-10)16(21)19-17(13)22-15(11)18/h4-9H,3H2,1-2H3,(H2,19,20,21).
What are the key properties of 3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one?
3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one has a molecular weight of 333.84 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-2-chloro-4-hydroxy-5-phenyl-7H-thieno[2,3-b]pyridin-6-one is sourced from PubChem (CID 54685369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).