N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

C23H20N4O3S3 — CID 3183991

IUPACN-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cc(C)c2cc(CN(Cc3cccs3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1
InChIInChI=1S/C23H20N4O3S3/c1-14-9-15(2)18-11-16(23(28)24-20(18)10-14)12-27(13-17-5-4-8-31-17)33(29,30)21-7-3-6-19-22(21)26-32-25-19/h3-11H,12-13H2,1-2H3,(H,24,28)
InChIKeyZRDCUAIPKIPXTR-UHFFFAOYSA-N
MW496.64 g/mol
LogP4.60
Rot. Bonds6

About N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 3183991) has the molecular formula C23H20N4O3S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID3183991
Molecular FormulaC23H20N4O3S3
Molecular Weight496.64 g/mol
Exact Mass496.07
IUPAC NameN-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESCc1cc(C)c2cc(CN(Cc3cccs3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1
InChIInChI=1S/C23H20N4O3S3/c1-14-9-15(2)18-11-16(23(28)24-20(18)10-14)12-27(13-17-5-4-8-31-17)33(29,30)21-7-3-6-19-22(21)26-32-25-19/h3-11H,12-13H2,1-2H3,(H,24,28)
InChIKeyZRDCUAIPKIPXTR-UHFFFAOYSA-N
XLogP4.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.64
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3186082
N-benzyl-N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1161605
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-methoxyphenyl)methyl]-5-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 1170500
N-(2-hydroxyethyl)-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3186083
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[2-(2-methylphenyl)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3186097
N-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 1170056
2-fluoro-N-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 43811658
3-butyl-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(thiophen-2-ylmethyl)thiourea
CID 3174018
methyl 2-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(thiophen-2-ylmethyl)sulfamoyl]benzoate
CID 1162061
N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-8-yl)methyl]-N-(pyridin-3-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 3184314
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1146854
2-chloro-N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 1146857

Frequently Asked Questions

What is the IUPAC name of N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 3183991) is N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is Cc1cc(C)c2cc(CN(Cc3cccs3)S(=O)(=O)c3cccc4nsnc34)c(=O)[nH]c2c1.
What is the InChIKey of N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is ZRDCUAIPKIPXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S3/c1-14-9-15(2)18-11-16(23(28)24-20(18)10-14)12-27(13-17-5-4-8-31-17)33(29,30)21-7-3-6-19-22(21)26-32-25-19/h3-11H,12-13H2,1-2H3,(H,24,28).
What are the key properties of N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 496.64 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-(thiophen-2-ylmethyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 3183991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).