[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

C27H22N4O3S — CID 23802761

IUPAC[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
SMILESCc1nc(-c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCc3ccccc3-4)cc2)[nH]c1C
InChIInChI=1S/C27H22N4O3S/c1-15-16(2)30-25(29-15)18-7-9-19(10-8-18)27(33)34-14-23(32)31-26-22(13-28)21-12-11-17-5-3-4-6-20(17)24(21)35-26/h3-10H,11-12,14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyDGJAOKURUFEYOF-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.19
Rot. Bonds5

About [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate

[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (PubChem CID 23802761) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
PubChem CID23802761
Molecular FormulaC27H22N4O3S
Molecular Weight482.57 g/mol
Exact Mass482.14
IUPAC Name[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
SMILESCc1nc(-c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCc3ccccc3-4)cc2)[nH]c1C
InChIInChI=1S/C27H22N4O3S/c1-15-16(2)30-25(29-15)18-7-9-19(10-8-18)27(33)34-14-23(32)31-26-22(13-28)21-12-11-17-5-3-4-6-20(17)24(21)35-26/h3-10H,11-12,14H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyDGJAOKURUFEYOF-UHFFFAOYSA-N
XLogP5.19
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate 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

[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(3-methyl-5-methylsulfanyl-1,2,4-triazol-4-yl)benzoate
CID 23859917
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(4-methylphenyl)-3H-benzimidazole-5-carboxylate
CID 23915762
[2-(4-chloroanilino)-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23744272
[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate
CID 23859857
[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774275
2-[(5R)-2-amino-4-oxo-1,3-thiazol-5-yl]-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)acetamide
CID 40602337
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478267
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 4-hydroxybenzoate
CID 2363966
[2-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783740
ethyl 2-[3-[[6-amino-3,5-dicyano-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4,5-dihydrobenzo[g][1]benzothiole-3-carboxylate
CID 23746228
6-amino-N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-4-thia-2-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraene-5-carboxamide
CID 23970086
N-(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]propanamide
CID 23804419

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The IUPAC name of [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate (CID 23802761) is [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate.
What is the SMILES notation for [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The canonical SMILES for [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is Cc1nc(-c2ccc(C(=O)OCC(=O)Nc3sc4c(c3C#N)CCc3ccccc3-4)cc2)[nH]c1C.
What is the InChIKey of [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
The InChIKey is DGJAOKURUFEYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-15-16(2)30-25(29-15)18-7-9-19(10-8-18)27(33)34-14-23(32)31-26-22(13-28)21-12-11-17-5-3-4-6-20(17)24(21)35-26/h3-10H,11-12,14H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate?
[2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate has a molecular weight of 482.57 g/mol, XLogP of 5.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-2-oxoethyl] 4-(4,5-dimethyl-1H-imidazol-2-yl)benzoate is sourced from PubChem (CID 23802761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).