ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate

C14H19N3O2S — CID 63034322

IUPACethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate
SMILESCCOC(=O)C(CCSc1nc2ccccc2[nH]1)NC
InChIInChI=1S/C14H19N3O2S/c1-3-19-13(18)12(15-2)8-9-20-14-16-10-6-4-5-7-11(10)17-14/h4-7,12,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyTUKZTRXMZIUYSU-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.20
Rot. Bonds7

About ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate

ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate (PubChem CID 63034322) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate.

Molecular Properties

Compound Nameethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate
PubChem CID63034322
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Nameethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate
SMILESCCOC(=O)C(CCSc1nc2ccccc2[nH]1)NC
InChIInChI=1S/C14H19N3O2S/c1-3-19-13(18)12(15-2)8-9-20-14-16-10-6-4-5-7-11(10)17-14/h4-7,12,15H,3,8-9H2,1-2H3,(H,16,17)
InChIKeyTUKZTRXMZIUYSU-UHFFFAOYSA-N
XLogP2.20
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate 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

methyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butanoate
CID 63033775
4-(1H-benzimidazol-2-ylsulfanyl)-2-(propylamino)butan-1-ol
CID 64807835
ethyl 2-(methylamino)-4-pyridin-2-ylsulfanylbutanoate
CID 55142823
4-(1H-benzimidazol-2-ylsulfanyl)-N-ethylbutan-2-amine
CID 64621689
5-(1H-benzimidazol-2-ylsulfanyl)pentan-2-amine
CID 64621123
2-pentylsulfanyl-1H-benzimidazole;hydrobromide
CID 171154912
2-octadecylsulfanyl-1H-benzimidazole;hydrobromide
CID 54609164
3-(1H-benzimidazol-2-ylsulfanyl)propanoic acid
CID 720877
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylbutan-2-amine
CID 64621295
2-(1H-benzimidazol-2-ylsulfanyl)ethanamine;hydrochloride
CID 86262361
3-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-1-amine
CID 61386461
1-(1H-benzimidazol-2-ylsulfanyl)-N-methylpropan-2-amine
CID 64621315

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate?
The IUPAC name of ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate (CID 63034322) is ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate.
What is the SMILES notation for ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate?
The canonical SMILES for ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate is CCOC(=O)C(CCSc1nc2ccccc2[nH]1)NC.
What is the InChIKey of ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate?
The InChIKey is TUKZTRXMZIUYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-19-13(18)12(15-2)8-9-20-14-16-10-6-4-5-7-11(10)17-14/h4-7,12,15H,3,8-9H2,1-2H3,(H,16,17).
What are the key properties of ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate?
ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate has a molecular weight of 293.39 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1H-benzimidazol-2-ylsulfanyl)-2-(methylamino)butanoate is sourced from PubChem (CID 63034322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).