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

C20H14N2O2S — CID 67448155

IUPAC3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile
SMILESN#CCCc1cccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)c1
InChIInChI=1S/C20H14N2O2S/c21-9-2-4-12-3-1-5-13(11-12)17-16(23)7-6-15-18(17)14-8-10-25-19(14)20(24)22-15/h1,3,5-8,10-11,23H,2,4H2,(H,22,24)
InChIKeyCYKQJDXXHCEMQD-UHFFFAOYSA-N
MW346.41 g/mol
LogP4.57
Rot. Bonds3

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

3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile (PubChem CID 67448155) has the molecular formula C20H14N2O2S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile.

Molecular Properties

Compound Name3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile
PubChem CID67448155
Molecular FormulaC20H14N2O2S
Molecular Weight346.41 g/mol
Exact Mass346.08
IUPAC Name3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile
SMILESN#CCCc1cccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)c1
InChIInChI=1S/C20H14N2O2S/c21-9-2-4-12-3-1-5-13(11-12)17-16(23)7-6-15-18(17)14-8-10-25-19(14)20(24)22-15/h1,3,5-8,10-11,23H,2,4H2,(H,22,24)
InChIKeyCYKQJDXXHCEMQD-UHFFFAOYSA-N
XLogP4.57
TPSA76.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzonitrile
CID 67449491
9-[4-(2-aminoethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 67448385
9-(4-chloro-3-fluorophenyl)-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 53472668
8-hydroxy-9-[4-[(propan-2-ylideneamino)methyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
CID 123968671
8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline
CID 118234989
N-[2-hydroxy-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]methanesulfonamide
CID 67450562
8-hydroxy-9-[4-(3-piperidin-1-ylpropyl)phenyl]-5H-thieno[2,3-c]quinolin-4-one
CID 158236634
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447133
9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67448290
9-[4-[2-(diethylamino)propyl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67449420
4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide
CID 67447501
9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 67450109

Frequently Asked Questions

What is the IUPAC name of 3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile?
The IUPAC name of 3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile (CID 67448155) is 3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile.
What is the SMILES notation for 3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile?
The canonical SMILES for 3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile is N#CCCc1cccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)c1.
What is the InChIKey of 3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile?
The InChIKey is CYKQJDXXHCEMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O2S/c21-9-2-4-12-3-1-5-13(11-12)17-16(23)7-6-15-18(17)14-8-10-25-19(14)20(24)22-15/h1,3,5-8,10-11,23H,2,4H2,(H,22,24).
What are the key properties of 3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile?
3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile has a molecular weight of 346.41 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propanenitrile is sourced from PubChem (CID 67448155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).