9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride

C21H21ClN2O2S — CID 67450109

IUPAC9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
SMILESCC(CCN)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1.Cl
InChIInChI=1S/C21H20N2O2S.ClH/c1-12(8-10-22)13-2-4-14(5-3-13)18-17(24)7-6-16-19(18)15-9-11-26-20(15)21(25)23-16;/h2-7,9,11-12,24H,8,10,22H2,1H3,(H,23,25);1H
InChIKeyPWDVTUPWUVAKRH-UHFFFAOYSA-N
MW400.93 g/mol
LogP4.99
Rot. Bonds4

About 9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride

9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride (PubChem CID 67450109) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is 9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride.

Molecular Properties

Compound Name9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
PubChem CID67450109
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC Name9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
SMILESCC(CCN)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1.Cl
InChIInChI=1S/C21H20N2O2S.ClH/c1-12(8-10-22)13-2-4-14(5-3-13)18-17(24)7-6-16-19(18)15-9-11-26-20(15)21(25)23-16;/h2-7,9,11-12,24H,8,10,22H2,1H3,(H,23,25);1H
InChIKeyPWDVTUPWUVAKRH-UHFFFAOYSA-N
XLogP4.99
TPSA79.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 54.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride with MolForge

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Related Compounds

9-[4-[(2R)-1-aminopropan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67448290
9-[4-(1-aminoethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67447133
9-[4-[(2S)-1-(dimethylamino)propan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450831
9-[4-(2-aminoethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 67448385
8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
CID 88898499
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
8-hydroxy-9-[4-[(propan-2-ylideneamino)methyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
CID 123968671
4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzonitrile
CID 67449491
9-(4-chloro-3-fluorophenyl)-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 53472668
8-hydroxy-4-oxo-9-[4-[(sulfinatoamino)methyl]phenyl]-5H-thieno[2,3-c]quinoline
CID 118234989
1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethanesulfonamide
CID 67450131

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride?
The IUPAC name of 9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride (CID 67450109) is 9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride.
What is the SMILES notation for 9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride?
The canonical SMILES for 9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride is CC(CCN)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1.Cl.
What is the InChIKey of 9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride?
The InChIKey is PWDVTUPWUVAKRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S.ClH/c1-12(8-10-22)13-2-4-14(5-3-13)18-17(24)7-6-16-19(18)15-9-11-26-20(15)21(25)23-16;/h2-7,9,11-12,24H,8,10,22H2,1H3,(H,23,25);1H.
What are the key properties of 9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride?
9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride has a molecular weight of 400.93 g/mol, XLogP of 4.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-aminobutan-2-yl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride is sourced from PubChem (CID 67450109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).