9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one

C22H22N2O2S — CID 163590116

IUPAC9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
SMILESCCCC(N)c1ccc(-c2c(OC)ccc3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C22H22N2O2S/c1-3-4-16(23)13-5-7-14(8-6-13)19-18(26-2)10-9-17-20(19)15-11-12-27-21(15)22(25)24-17/h5-12,16H,3-4,23H2,1-2H3,(H,24,25)
InChIKeyGOUVVCROOHNURG-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.22
Rot. Bonds5

About 9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one

9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 163590116) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
PubChem CID163590116
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
SMILESCCCC(N)c1ccc(-c2c(OC)ccc3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C22H22N2O2S/c1-3-4-16(23)13-5-7-14(8-6-13)19-18(26-2)10-9-17-20(19)15-11-12-27-21(15)22(25)24-17/h5-12,16H,3-4,23H2,1-2H3,(H,24,25)
InChIKeyGOUVVCROOHNURG-UHFFFAOYSA-N
XLogP5.22
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethanesulfonamide
CID 67450131
9-[4-[hydroxy(1,3-thiazol-2-yl)methyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
CID 67449091
9-[4-(ethylaminomethyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450179
9-[4-(1-aminopropyl)phenyl]-8-methoxy-6-methyl-5H-thieno[2,3-c]quinolin-4-one
CID 67447177
9-[4-[2-(dimethylamino)ethyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
CID 67448089
9-[1-(2-aminoethyl)pyrazol-4-yl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450011
tert-butyl-[1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]propan-2-yl]carbamic acid
CID 67459013
tert-butyl N-ethyl-N-[2-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]butyl]carbamate
CID 67447992
9-[4-[2-(2-aminocyclopentyl)ethyl]phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one
CID 67449221
9-(2-amino-2,3-dihydro-1H-inden-5-yl)-8-methoxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 118194228
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447133
tert-butyl N-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]-N-(2-methylpropyl)carbamate
CID 67448637

Frequently Asked Questions

What is the IUPAC name of 9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of 9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one (CID 163590116) is 9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for 9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one is CCCC(N)c1ccc(-c2c(OC)ccc3[nH]c(=O)c4sccc4c23)cc1.
What is the InChIKey of 9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is GOUVVCROOHNURG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-3-4-16(23)13-5-7-14(8-6-13)19-18(26-2)10-9-17-20(19)15-11-12-27-21(15)22(25)24-17/h5-12,16H,3-4,23H2,1-2H3,(H,24,25).
What are the key properties of 9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one?
9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 378.50 g/mol, XLogP of 5.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1-aminobutyl)phenyl]-8-methoxy-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 163590116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).