N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

C22H21NO2S — CID 7947191

IUPACN-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)Nc3ccc(C)cc3C)sc1-2
InChIInChI=1S/C22H21NO2S/c1-13-4-9-19(14(2)10-13)23-22(24)20-12-16-6-5-15-11-17(25-3)7-8-18(15)21(16)26-20/h4,7-12H,5-6H2,1-3H3,(H,23,24)
InChIKeyMJUPZQHEQJTFIF-UHFFFAOYSA-N
MW363.48 g/mol
LogP5.39
Rot. Bonds3

About N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide

N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (PubChem CID 7947191) has the molecular formula C22H21NO2S and a molecular weight of 363.48 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
PubChem CID7947191
Molecular FormulaC22H21NO2S
Molecular Weight363.48 g/mol
Exact Mass363.13
IUPAC NameN-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)Nc3ccc(C)cc3C)sc1-2
InChIInChI=1S/C22H21NO2S/c1-13-4-9-19(14(2)10-13)23-22(24)20-12-16-6-5-15-11-17(25-3)7-8-18(15)21(16)26-20/h4,7-12H,5-6H2,1-3H3,(H,23,24)
InChIKeyMJUPZQHEQJTFIF-UHFFFAOYSA-N
XLogP5.39
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.48
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-fluorophenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947383
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
N-(2-ethyl-6-methylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7900221
N-(4-ethoxyphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 7947543
N-(2-acetamidoethyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 9465617
(3-methylphenyl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428964
7-methoxy-N-(2-morpholin-4-ylethyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 31335998
7-methoxy-N-[(1R)-1-(1,3,5-trimethylpyrazol-4-yl)ethyl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 95158128
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8576767
[(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683716
methyl 2-[(2-acetyl-4,5-dihydrobenzo[g][1]benzothiol-7-yl)oxy]acetate
CID 143267988
N-(2,4-dimethylphenyl)-5-methoxy-1H-indole-3-carboxamide
CID 113206042

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The IUPAC name of N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide (CID 7947191) is N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is COc1ccc2c(c1)CCc1cc(C(=O)Nc3ccc(C)cc3C)sc1-2.
What is the InChIKey of N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
The InChIKey is MJUPZQHEQJTFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO2S/c1-13-4-9-19(14(2)10-13)23-22(24)20-12-16-6-5-15-11-17(25-3)7-8-18(15)21(16)26-20/h4,7-12H,5-6H2,1-3H3,(H,23,24).
What are the key properties of N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide?
N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide has a molecular weight of 363.48 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide is sourced from PubChem (CID 7947191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).