ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate

C20H21N3O3S — CID 1260086

IUPACethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC)Sc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H21N3O3S/c1-3-17(27-20-22-15-7-5-6-8-16(15)23-20)18(24)21-14-11-9-13(10-12-14)19(25)26-4-2/h5-12,17H,3-4H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyHTFUNWVMDGELAI-KRWDZBQOSA-N
MW383.47 g/mol
LogP4.25
Rot. Bonds7

About ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate

ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate (PubChem CID 1260086) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
PubChem CID1260086
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Nameethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](CC)Sc2nc3ccccc3[nH]2)cc1
InChIInChI=1S/C20H21N3O3S/c1-3-17(27-20-22-15-7-5-6-8-16(15)23-20)18(24)21-14-11-9-13(10-12-14)19(25)26-4-2/h5-12,17H,3-4H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyHTFUNWVMDGELAI-KRWDZBQOSA-N
XLogP4.25
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate with MolForge

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Related Compounds

2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-chloro-4-methylphenyl)butanamide
CID 23942332
ethyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136686179
ethyl 4-(2-pyridin-2-ylsulfanylbutanoylamino)benzoate
CID 2964289
(2S)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-methyl-1,2-oxazol-3-yl)butanamide
CID 1160471
ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate
CID 92644423
N-(4-fluorophenyl)-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
CID 24557244
(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-ethoxyphenyl)propanamide
CID 762694
2-(1H-benzimidazol-2-ylsulfanyl)-N-(5-chloro-2-methylphenyl)butanamide
CID 23772194
ethyl 4-[2-(4-oxo-3-phenylquinazolin-2-yl)sulfanylbutanoylamino]benzoate
CID 23772266
ethyl 3-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]butanoylamino]benzoate
CID 136685817
[1-(4-ethoxycarbonylanilino)-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23774081
2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)-N-(4-methylphenyl)butanamide
CID 20908523

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate (CID 1260086) is ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](CC)Sc2nc3ccccc3[nH]2)cc1.
What is the InChIKey of ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate?
The InChIKey is HTFUNWVMDGELAI-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-3-17(27-20-22-15-7-5-6-8-16(15)23-20)18(24)21-14-11-9-13(10-12-14)19(25)26-4-2/h5-12,17H,3-4H2,1-2H3,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate?
ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate has a molecular weight of 383.47 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate is sourced from PubChem (CID 1260086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).