2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile

C19H12N2O2S — CID 53472721

IUPAC2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C19H12N2O2S/c20-9-7-11-1-3-12(4-2-11)16-15(22)6-5-14-17(16)13-8-10-24-18(13)19(23)21-14/h1-6,8,10,22H,7H2,(H,21,23)
InChIKeyMMPAUJTZOMAOHU-UHFFFAOYSA-N
MW332.38 g/mol
LogP4.18
Rot. Bonds2

About 2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile

2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile (PubChem CID 53472721) has the molecular formula C19H12N2O2S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile
PubChem CID53472721
Molecular FormulaC19H12N2O2S
Molecular Weight332.38 g/mol
Exact Mass332.06
IUPAC Name2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C19H12N2O2S/c20-9-7-11-1-3-12(4-2-11)16-15(22)6-5-14-17(16)13-8-10-24-18(13)19(23)21-14/h1-6,8,10,22H,7H2,(H,21,23)
InChIKeyMMPAUJTZOMAOHU-UHFFFAOYSA-N
XLogP4.18
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile (CID 53472721) is 2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile is N#CCc1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1.
What is the InChIKey of 2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile?
The InChIKey is MMPAUJTZOMAOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N2O2S/c20-9-7-11-1-3-12(4-2-11)16-15(22)6-5-14-17(16)13-8-10-24-18(13)19(23)21-14/h1-6,8,10,22H,7H2,(H,21,23).
What are the key properties of 2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile?
2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile has a molecular weight of 332.38 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]acetonitrile is sourced from PubChem (CID 53472721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).