9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one

C20H18N2O3S — CID 67448029

IUPAC9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one
SMILESCC(N)c1ccc(-c2c(O)cc(CO)c3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C20H18N2O3S/c1-10(21)11-2-4-12(5-3-11)16-15(24)8-13(9-23)18-17(16)14-6-7-26-19(14)20(25)22-18/h2-8,10,23-24H,9,21H2,1H3,(H,22,25)
InChIKeyLNRLTANCPMMQGN-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.63
Rot. Bonds3

About 9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one

9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 67448029) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one
PubChem CID67448029
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one
SMILESCC(N)c1ccc(-c2c(O)cc(CO)c3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C20H18N2O3S/c1-10(21)11-2-4-12(5-3-11)16-15(24)8-13(9-23)18-17(16)14-6-7-26-19(14)20(25)22-18/h2-8,10,23-24H,9,21H2,1H3,(H,22,25)
InChIKeyLNRLTANCPMMQGN-UHFFFAOYSA-N
XLogP3.63
TPSA99.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67446610
9-[4-[(1R)-1-aminoethyl]phenyl]-8-hydroxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 118234948
9-[4-(1-aminoethyl)phenyl]-6-chloro-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 86689478
9-[4-[(1R)-1-aminoethyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 118234945
9-[4-(1-aminoethyl)phenyl]-6-cyclopropyl-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67448684
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447133
9-[4-[(1R)-1-aminopropyl]phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450966
9-[4-(2-aminopropyl)phenyl]-6-chloro-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 86689535
6-chloro-9-[4-[1-(diethylamino)propan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450201
9-[4-(aminomethyl)phenyl]-8-hydroxy-6-iodo-5H-thieno[2,3-c]quinolin-4-one
CID 118242456
9-[4-(aminomethyl)phenyl]-6-bromo-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447606
1-[4-[(1R)-1-aminoethyl]phenyl]-4-chloro-2-hydroxy-5H-phenanthridin-6-one;hydrochloride
CID 175751730

Frequently Asked Questions

What is the IUPAC name of 9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of 9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one (CID 67448029) is 9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for 9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one is CC(N)c1ccc(-c2c(O)cc(CO)c3[nH]c(=O)c4sccc4c23)cc1.
What is the InChIKey of 9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is LNRLTANCPMMQGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-10(21)11-2-4-12(5-3-11)16-15(24)8-13(9-23)18-17(16)14-6-7-26-19(14)20(25)22-18/h2-8,10,23-24H,9,21H2,1H3,(H,22,25).
What are the key properties of 9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one?
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 366.44 g/mol, XLogP of 3.63, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1-aminoethyl)phenyl]-8-hydroxy-6-(hydroxymethyl)-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 67448029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).