N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide

C20H17BrN2O4S2 — CID 67450781

IUPACN-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide
SMILESCN(CCBr)S(=O)(=O)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C20H17BrN2O4S2/c1-23(10-9-21)29(26,27)13-4-2-12(3-5-13)17-16(24)7-6-15-18(17)14-8-11-28-19(14)20(25)22-15/h2-8,11,24H,9-10H2,1H3,(H,22,25)
InChIKeyNJDVCWKWQCBZMB-UHFFFAOYSA-N
MW493.40 g/mol
LogP4.13
Rot. Bonds5

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

N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide (PubChem CID 67450781) has the molecular formula C20H17BrN2O4S2 and a molecular weight of 493.40 g/mol. Its IUPAC name is N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide
PubChem CID67450781
Molecular FormulaC20H17BrN2O4S2
Molecular Weight493.40 g/mol
Exact Mass491.98
IUPAC NameN-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide
SMILESCN(CCBr)S(=O)(=O)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1
InChIInChI=1S/C20H17BrN2O4S2/c1-23(10-9-21)29(26,27)13-4-2-12(3-5-13)17-16(24)7-6-15-18(17)14-8-11-28-19(14)20(25)22-15/h2-8,11,24H,9-10H2,1H3,(H,22,25)
InChIKeyNJDVCWKWQCBZMB-UHFFFAOYSA-N
XLogP4.13
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.40
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide
CID 67447501
9-[4-(5,5-dimethylhexylsulfonyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 123910794
N-ethyl-N-[2-[4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)phenoxy]ethyl]methanesulfonamide
CID 122549683
9-[4-[(2S)-1-(dimethylamino)propan-2-yl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67450831
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
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-[2-(diethylamino)propyl]phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one
CID 67449420
9-[4-(2-aminoethyl)phenyl]-8-hydroxy-5H-thieno[2,3-c]quinolin-4-one;hydrochloride
CID 67448385
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

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide (CID 67450781) is N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide is CN(CCBr)S(=O)(=O)c1ccc(-c2c(O)ccc3[nH]c(=O)c4sccc4c23)cc1.
What is the InChIKey of N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide?
The InChIKey is NJDVCWKWQCBZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4S2/c1-23(10-9-21)29(26,27)13-4-2-12(3-5-13)17-16(24)7-6-15-18(17)14-8-11-28-19(14)20(25)22-15/h2-8,11,24H,9-10H2,1H3,(H,22,25).
What are the key properties of N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide?
N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide has a molecular weight of 493.40 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-4-(8-hydroxy-4-oxo-5H-thieno[2,3-c]quinolin-9-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 67450781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).