[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate

C31H24N4O3S — CID 23774275

IUPAC[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)Nc1sc2c(c1C#N)CCc1ccccc1-2
InChIInChI=1S/C31H24N4O3S/c1-2-26(29(36)35-30-23(17-32)20-16-15-18-9-3-4-10-19(18)27(20)39-30)38-31(37)22-12-6-5-11-21(22)28-33-24-13-7-8-14-25(24)34-28/h3-14,26H,2,15-16H2,1H3,(H,33,34)(H,35,36)
InChIKeyQUVSBPFBBNOMGZ-UHFFFAOYSA-N
MW532.63 g/mol
LogP6.50
Rot. Bonds6

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

[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (PubChem CID 23774275) has the molecular formula C31H24N4O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.

Molecular Properties

Compound Name[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
PubChem CID23774275
Molecular FormulaC31H24N4O3S
Molecular Weight532.63 g/mol
Exact Mass532.16
IUPAC Name[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
SMILESCCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)Nc1sc2c(c1C#N)CCc1ccccc1-2
InChIInChI=1S/C31H24N4O3S/c1-2-26(29(36)35-30-23(17-32)20-16-15-18-9-3-4-10-19(18)27(20)39-30)38-31(37)22-12-6-5-11-21(22)28-33-24-13-7-8-14-25(24)34-28/h3-14,26H,2,15-16H2,1H3,(H,33,34)(H,35,36)
InChIKeyQUVSBPFBBNOMGZ-UHFFFAOYSA-N
XLogP6.50
TPSA107.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-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

[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23888074
[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-yl)benzoate
CID 23888075
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774081
[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860352
[1-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23999949
[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
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23803164
[1-oxo-1-[4-(pyrimidin-2-ylsulfamoyl)anilino]butan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25048992
[1-[(3-ethoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23916381
[1-[(3-methoxycarbonyl-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23774297
[1-[4-[(6-chloropyridazin-3-yl)sulfamoyl]anilino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 25037136
ethyl 2-[2-[2-(1H-benzimidazol-2-yl)benzoyl]oxypropanoylamino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23860289

Frequently Asked Questions

What is the IUPAC name of [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The IUPAC name of [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate (CID 23774275) is [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate.
What is the SMILES notation for [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The canonical SMILES for [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is CCC(OC(=O)c1ccccc1-c1nc2ccccc2[nH]1)C(=O)Nc1sc2c(c1C#N)CCc1ccccc1-2.
What is the InChIKey of [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
The InChIKey is QUVSBPFBBNOMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N4O3S/c1-2-26(29(36)35-30-23(17-32)20-16-15-18-9-3-4-10-19(18)27(20)39-30)38-31(37)22-12-6-5-11-21(22)28-33-24-13-7-8-14-25(24)34-28/h3-14,26H,2,15-16H2,1H3,(H,33,34)(H,35,36).
What are the key properties of [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate?
[1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate has a molecular weight of 532.63 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-cyano-4,5-dihydrobenzo[g][1]benzothiol-2-yl)amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate is sourced from PubChem (CID 23774275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).