3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide

C22H16ClN3OS — CID 3465237

IUPAC3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3ccc(/N=N/c4ccccc4)cc3)sc2c1
InChIInChI=1S/C22H16ClN3OS/c1-14-7-12-18-19(13-14)28-21(20(18)23)22(27)24-15-8-10-17(11-9-15)26-25-16-5-3-2-4-6-16/h2-13H,1H3,(H,24,27)/b26-25+
InChIKeyXZWGYTBSSXISAQ-OCEACIFDSA-N
MW405.91 g/mol
LogP7.53
Rot. Bonds4

About 3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide

3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide (PubChem CID 3465237) has the molecular formula C22H16ClN3OS and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide
PubChem CID3465237
Molecular FormulaC22H16ClN3OS
Molecular Weight405.91 g/mol
Exact Mass405.07
IUPAC Name3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)Nc3ccc(/N=N/c4ccccc4)cc3)sc2c1
InChIInChI=1S/C22H16ClN3OS/c1-14-7-12-18-19(13-14)28-21(20(18)23)22(27)24-15-8-10-17(11-9-15)26-25-16-5-3-2-4-6-16/h2-13H,1H3,(H,24,27)/b26-25+
InChIKeyXZWGYTBSSXISAQ-OCEACIFDSA-N
XLogP7.53
TPSA53.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.91
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-(2-chlorophenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 896642
3-chloro-N-[4-(diethylamino)phenyl]-6-methyl-1-benzothiophene-2-carboxamide
CID 4093726
3-chloro-6-methyl-N-(4-nitrophenyl)-1-benzothiophene-2-carboxamide
CID 2932756
ethyl 4-[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)amino]benzoate
CID 4258890
3-chloro-N-(2,6-diethylphenyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 4582019
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
3-chloro-6-methyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-benzothiophene-2-carboxamide
CID 35181108
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583
3-chloro-N-(4,6-dimethyl-2-pyridinyl)-6-methyl-1-benzothiophene-2-carboxamide
CID 2165647
3-chloro-N-(4-phenylphenyl)-1-benzothiophene-2-carboxamide
CID 3128607
3-chloro-6-methyl-N-(4H-triazol-5-yl)-1-benzothiophene-2-carboxamide
CID 58190066
3-chloro-6-fluoro-N-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16546479

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide (CID 3465237) is 3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)Nc3ccc(/N=N/c4ccccc4)cc3)sc2c1.
What is the InChIKey of 3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide?
The InChIKey is XZWGYTBSSXISAQ-OCEACIFDSA-N. The full InChI is InChI=1S/C22H16ClN3OS/c1-14-7-12-18-19(13-14)28-21(20(18)23)22(27)24-15-8-10-17(11-9-15)26-25-16-5-3-2-4-6-16/h2-13H,1H3,(H,24,27)/b26-25+.
What are the key properties of 3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide?
3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide has a molecular weight of 405.91 g/mol, XLogP of 7.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-methyl-N-(4-phenyldiazenylphenyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 3465237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).