ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate

C22H21N3O2S — CID 2353206

IUPACethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)c2c(C)c(CCC#N)n3ccccc23)cc1
InChIInChI=1S/C22H21N3O2S/c1-3-27-22(26)16-9-11-17(12-10-16)24-21(28)20-15(2)18(8-6-13-23)25-14-5-4-7-19(20)25/h4-5,7,9-12,14H,3,6,8H2,1-2H3,(H,24,28)
InChIKeyDGZXTJLISDCCKA-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.67
Rot. Bonds6

About ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate

ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate (PubChem CID 2353206) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate
PubChem CID2353206
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Nameethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=S)c2c(C)c(CCC#N)n3ccccc23)cc1
InChIInChI=1S/C22H21N3O2S/c1-3-27-22(26)16-9-11-17(12-10-16)24-21(28)20-15(2)18(8-6-13-23)25-14-5-4-7-19(20)25/h4-5,7,9-12,14H,3,6,8H2,1-2H3,(H,24,28)
InChIKeyDGZXTJLISDCCKA-UHFFFAOYSA-N
XLogP4.67
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]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

[4-[4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]phenyl]phenyl] acetate
CID 3341173
3-[2-methyl-1-(2-methylbenzoyl)indolizin-3-yl]propanenitrile
CID 7996342
3-[2-methyl-1-(3,4,5-trimethoxybenzoyl)indolizin-3-yl]propanenitrile
CID 4617076
4-[3-(2-cyanoethyl)-2-methylindolizine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 3306308
ethyl 4-[[3-(propan-2-ylcarbamoyl)imidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate
CID 109066459
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
ethyl 4-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoylamino]benzoate
CID 27007290
ethyl 3-cyano-2-ethylindolizine-1-carboxylate
CID 86231080
ethyl 4-[(2-hydroxybenzoyl)amino]benzoate
CID 5274015
ethyl 4-[[3-(benzylcarbamoyl)imidazo[1,5-a]pyridine-1-carbonyl]amino]benzoate
CID 165367492
ethyl 4-[(3-anilino-2-cyano-3-methylsulfanylprop-2-enoyl)amino]benzoate
CID 155804067
ethyl 4-[3-(4-cyanophenyl)propanoylamino]benzoate
CID 41484605

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate (CID 2353206) is ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate is CCOC(=O)c1ccc(NC(=S)c2c(C)c(CCC#N)n3ccccc23)cc1.
What is the InChIKey of ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate?
The InChIKey is DGZXTJLISDCCKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-3-27-22(26)16-9-11-17(12-10-16)24-21(28)20-15(2)18(8-6-13-23)25-14-5-4-7-19(20)25/h4-5,7,9-12,14H,3,6,8H2,1-2H3,(H,24,28).
What are the key properties of ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate?
ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate has a molecular weight of 391.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2-cyanoethyl)-2-methylindolizine-1-carbothioyl]amino]benzoate is sourced from PubChem (CID 2353206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).