8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one

C21H20N2O3S2 — CID 88898499

IUPAC8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
SMILESC=S(C)(=O)NC(C)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C21H20N2O3S2/c1-12(23-28(2,3)26)13-4-6-14(7-5-13)18-17(24)9-8-16-19(18)15-10-11-27-20(15)21(25)22-16/h4-12,24H,2H2,1,3H3,(H,22,25)(H,23,26)
InChIKeyLRQMHJNXWXVTGG-UHFFFAOYSA-N
MW412.54 g/mol
LogP4.03
Rot. Bonds4

About 8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one

8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one (PubChem CID 88898499) has the molecular formula C21H20N2O3S2 and a molecular weight of 412.54 g/mol. Its IUPAC name is 8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one.

Molecular Properties

Compound Name8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
PubChem CID88898499
Molecular FormulaC21H20N2O3S2
Molecular Weight412.54 g/mol
Exact Mass412.09
IUPAC Name8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
SMILESC=S(C)(=O)NC(C)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C21H20N2O3S2/c1-12(23-28(2,3)26)13-4-6-14(7-5-13)18-17(24)9-8-16-19(18)15-10-11-27-20(15)21(25)22-16/h4-12,24H,2H2,1,3H3,(H,22,25)(H,23,26)
InChIKeyLRQMHJNXWXVTGG-UHFFFAOYSA-N
XLogP4.03
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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
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
9-[4-[(2S)-1-(dimethylamino)propan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450831
N-[2-hydroxy-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]methanesulfonamide
CID 67450562
8-methoxy-9-[4-[1-(methylamino)ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
CID 67447737
4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)benzonitrile
CID 67449491
9-[4-[2-(diethylamino)propyl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67449420
8-hydroxy-9-[4-[(propan-2-ylideneamino)methyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one
CID 123968671
1-[4-(8-methoxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenyl]ethanesulfonamide
CID 67450131
N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide
CID 67450781

Frequently Asked Questions

What is the IUPAC name of 8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one?
The IUPAC name of 8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one (CID 88898499) is 8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one.
What is the SMILES notation for 8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one?
The canonical SMILES for 8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one is C=S(C)(=O)NC(C)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1.
What is the InChIKey of 8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one?
The InChIKey is LRQMHJNXWXVTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S2/c1-12(23-28(2,3)26)13-4-6-14(7-5-13)18-17(24)9-8-16-19(18)15-10-11-27-20(15)21(25)22-16/h4-12,24H,2H2,1,3H3,(H,22,25)(H,23,26).
What are the key properties of 8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one?
8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one has a molecular weight of 412.54 g/mol, XLogP of 4.03, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-hydroxy-9-[4-[1-[(methyl-methylidene-oxo-λ6-sulfanyl)amino]ethyl]phenyl]-5H-thieno[2,3-c]quinolin-4-one is sourced from PubChem (CID 88898499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).