3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide

C23H16Cl2N4OS — CID 3417425

IUPAC3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1
InChIInChI=1S/C23H16Cl2N4OS/c1-12-3-6-15(7-4-12)29-27-18-9-13(2)17(11-19(18)28-29)26-23(30)22-21(25)16-8-5-14(24)10-20(16)31-22/h3-11H,1-2H3,(H,26,30)
InChIKeyBAVOSZHQGGBXDG-UHFFFAOYSA-N
MW467.38 g/mol
LogP6.81
Rot. Bonds3

About 3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide (PubChem CID 3417425) has the molecular formula C23H16Cl2N4OS and a molecular weight of 467.38 g/mol. Its IUPAC name is 3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
PubChem CID3417425
Molecular FormulaC23H16Cl2N4OS
Molecular Weight467.38 g/mol
Exact Mass466.04
IUPAC Name3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1
InChIInChI=1S/C23H16Cl2N4OS/c1-12-3-6-15(7-4-12)29-27-18-9-13(2)17(11-19(18)28-29)26-23(30)22-21(25)16-8-5-14(24)10-20(16)31-22/h3-11H,1-2H3,(H,26,30)
InChIKeyBAVOSZHQGGBXDG-UHFFFAOYSA-N
XLogP6.81
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.38
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide 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

3,6-dichloro-N-[2-(4-chlorophenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 3534292
3,6-dichloro-N-[2-[4-(diethylamino)-2-methylphenyl]-6-methylbenzotriazol-5-yl]-1-benzothiophene-2-carboxamide
CID 17319041
3,6-dichloro-N-[[2-(3-chloro-4-methoxyphenyl)-6-methylbenzotriazol-5-yl]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 3965646
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-3,5-dimethylbenzamide
CID 19630185
N-[2-(4-butylphenyl)benzotriazol-5-yl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 4527188
N-[[2-(4-butylphenyl)-6-chlorobenzotriazol-5-yl]carbamothioyl]-3,6-dichloro-1-benzothiophene-2-carboxamide
CID 17316975
3,6-dichloro-N-(2,4-dichlorophenyl)-1-benzothiophene-2-carboxamide
CID 3618411
N-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]-4-methylbenzamide
CID 2889295
N-[2-(4-chlorophenyl)-6-methylbenzotriazol-5-yl]-2-iodobenzamide
CID 1336482
2-iodo-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]benzamide
CID 1370817
3-chloro-6-fluoro-N-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16546479
3,6-dichloro-N-naphthalen-1-yl-1-benzothiophene-2-carboxamide
CID 3114628

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide (CID 3417425) is 3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide is Cc1ccc(-n2nc3cc(C)c(NC(=O)c4sc5cc(Cl)ccc5c4Cl)cc3n2)cc1.
What is the InChIKey of 3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide?
The InChIKey is BAVOSZHQGGBXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2N4OS/c1-12-3-6-15(7-4-12)29-27-18-9-13(2)17(11-19(18)28-29)26-23(30)22-21(25)16-8-5-14(24)10-20(16)31-22/h3-11H,1-2H3,(H,26,30).
What are the key properties of 3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide has a molecular weight of 467.38 g/mol, XLogP of 6.81, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[6-methyl-2-(4-methylphenyl)benzotriazol-5-yl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3417425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).