ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate

C20H22N4O2S2 — CID 23362987

IUPACethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(SCCN(C(N)=S)c3ccccc3)cccc2n1
InChIInChI=1S/C20H22N4O2S2/c1-2-26-19(25)13-15-14-24-17(22-15)9-6-10-18(24)28-12-11-23(20(21)27)16-7-4-3-5-8-16/h3-10,14H,2,11-13H2,1H3,(H2,21,27)
InChIKeyYHHHCSAJXUFILF-UHFFFAOYSA-N
MW414.56 g/mol
LogP3.28
Rot. Bonds8

About ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate

ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate (PubChem CID 23362987) has the molecular formula C20H22N4O2S2 and a molecular weight of 414.56 g/mol. Its IUPAC name is ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate
PubChem CID23362987
Molecular FormulaC20H22N4O2S2
Molecular Weight414.56 g/mol
Exact Mass414.12
IUPAC Nameethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate
SMILESCCOC(=O)Cc1cn2c(SCCN(C(N)=S)c3ccccc3)cccc2n1
InChIInChI=1S/C20H22N4O2S2/c1-2-26-19(25)13-15-14-24-17(22-15)9-6-10-18(24)28-12-11-23(20(21)27)16-7-4-3-5-8-16/h3-10,14H,2,11-13H2,1H3,(H2,21,27)
InChIKeyYHHHCSAJXUFILF-UHFFFAOYSA-N
XLogP3.28
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate 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-[2-(2-methylimidazo[1,2-a]pyridin-5-yl)sulfanylethyl]-1-phenylthiourea
CID 23362944
ethyl 2-(6-amino-2-phenylimidazo[1,2-a]pyridin-3-yl)acetate
CID 10541904
ethyl 2-(5-methylimidazo[1,2-a]pyrazin-2-yl)acetate
CID 10513068
ethyl 2-(N-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]anilino)acetate
CID 8934279
ethyl 2-cinnolin-3-ylacetate
CID 150533502
ethyl 5-[2-(naphthalen-1-ylsulfonylamino)ethylsulfanyl]imidazo[1,2-a]pyridine-2-carboxylate
CID 23362810
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 55327946
ethyl 2-(6-bromo-2-phenylimidazo[1,2-a]pyridin-3-yl)acetate
CID 11792775
propan-2-yl 2-(5-chloroimidazo[1,2-a]pyridin-2-yl)acetate
CID 135395941
tert-butyl 2-(5-aminoimidazo[1,2-a]pyridin-2-yl)acetate
CID 135396090
ethyl 2-[6-(2-oxopropylsulfanyl)-2-pyridinyl]acetate
CID 71076590
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-ethyl-N-phenylacetamide
CID 112781178

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate?
The IUPAC name of ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate (CID 23362987) is ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate?
The canonical SMILES for ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate is CCOC(=O)Cc1cn2c(SCCN(C(N)=S)c3ccccc3)cccc2n1.
What is the InChIKey of ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate?
The InChIKey is YHHHCSAJXUFILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2S2/c1-2-26-19(25)13-15-14-24-17(22-15)9-6-10-18(24)28-12-11-23(20(21)27)16-7-4-3-5-8-16/h3-10,14H,2,11-13H2,1H3,(H2,21,27).
What are the key properties of ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate?
ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate has a molecular weight of 414.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-[2-(N-carbamothioylanilino)ethylsulfanyl]imidazo[1,2-a]pyridin-2-yl]acetate is sourced from PubChem (CID 23362987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).