ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

C21H29N3O3S — CID 7845856

IUPACethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC1CCCCCC1)n2CC
InChIInChI=1S/C21H29N3O3S/c1-3-24-18-12-11-15(20(26)27-4-2)13-17(18)23-21(24)28-14-19(25)22-16-9-7-5-6-8-10-16/h11-13,16H,3-10,14H2,1-2H3,(H,22,25)
InChIKeyPMAGGEPTQBTQAH-UHFFFAOYSA-N
MW403.55 g/mol
LogP4.16
Rot. Bonds7

About ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate

ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (PubChem CID 7845856) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
PubChem CID7845856
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC Nameethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC1CCCCCC1)n2CC
InChIInChI=1S/C21H29N3O3S/c1-3-24-18-12-11-15(20(26)27-4-2)13-17(18)23-21(24)28-14-19(25)22-16-9-7-5-6-8-10-16/h11-13,16H,3-10,14H2,1-2H3,(H,22,25)
InChIKeyPMAGGEPTQBTQAH-UHFFFAOYSA-N
XLogP4.16
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate 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

ethyl 1-ethyl-2-[2-(methylamino)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3987529
ethyl 1-ethyl-2-[2-[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 18201423
ethyl 2-[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 4663612
ethyl 1-ethyl-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbenzimidazole-5-carboxylate
CID 4813972
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462
ethyl 1-ethyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazole-5-carboxylate
CID 7845699
ethyl 2-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 11917567
ethyl 2-[(2S)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 11917568
ethyl 1-ethyl-2-[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-carboxylate
CID 3306963
ethyl 1-ethyl-2-[(2-fluorophenyl)methylsulfanyl]benzimidazole-5-carboxylate
CID 4683127
ethyl 2-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845804
ethyl 2-[(1R)-2-ethoxy-2-oxo-1-phenylethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate
CID 7845779

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate (CID 7845856) is ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(SCC(=O)NC1CCCCCC1)n2CC.
What is the InChIKey of ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
The InChIKey is PMAGGEPTQBTQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-3-24-18-12-11-15(20(26)27-4-2)13-17(18)23-21(24)28-14-19(25)22-16-9-7-5-6-8-10-16/h11-13,16H,3-10,14H2,1-2H3,(H,22,25).
What are the key properties of ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate?
ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate has a molecular weight of 403.55 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(cycloheptylamino)-2-oxoethyl]sulfanyl-1-ethylbenzimidazole-5-carboxylate is sourced from PubChem (CID 7845856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).