ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate

C25H23N3O4S — CID 92644423

IUPACethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](Sc2nc3ccc(OC)cc3[nH]2)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O4S/c1-3-32-24(30)17-9-11-18(12-10-17)26-23(29)22(16-7-5-4-6-8-16)33-25-27-20-14-13-19(31-2)15-21(20)28-25/h4-15,22H,3H2,1-2H3,(H,26,29)(H,27,28)/t22-/m1/s1
InChIKeyOSOQNKRIEMDCLK-JOCHJYFZSA-N
MW461.54 g/mol
LogP5.22
Rot. Bonds8

About ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate

ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate (PubChem CID 92644423) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate
PubChem CID92644423
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Nameethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H](Sc2nc3ccc(OC)cc3[nH]2)c2ccccc2)cc1
InChIInChI=1S/C25H23N3O4S/c1-3-32-24(30)17-9-11-18(12-10-17)26-23(29)22(16-7-5-4-6-8-16)33-25-27-20-14-13-19(31-2)15-21(20)28-25/h4-15,22H,3H2,1-2H3,(H,26,29)(H,27,28)/t22-/m1/s1
InChIKeyOSOQNKRIEMDCLK-JOCHJYFZSA-N
XLogP5.22
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate with MolForge

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Related Compounds

(2R)-2-(1H-benzimidazol-2-ylsulfanyl)-N-(3-methoxyphenyl)-2-phenylacetamide
CID 7755983
(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-N-(1,3-thiazol-2-yl)acetamide
CID 40829927
ethyl 4-[[(2S)-2-(1H-benzimidazol-2-ylsulfanyl)butanoyl]amino]benzoate
CID 1260086
4-[[(2S)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanoyl]amino]benzamide
CID 40720274
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenyl-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 132953917
ethyl 4-[(2-phenyl-2-pyridin-2-ylsulfanylacetyl)amino]benzoate
CID 123132769
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-methoxyphenyl)-3-methylbutanamide
CID 42925541
(2R)-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetic acid
CID 6931602
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-(4-phenylmethoxyphenyl)propanamide
CID 18275245
N-[4-[2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]acetyl]phenyl]benzamide
CID 40672353
(2R)-N-cyclopropyl-2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetamide
CID 41037870
N-(4-acetamidophenyl)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 4817499

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate (CID 92644423) is ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H](Sc2nc3ccc(OC)cc3[nH]2)c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate?
The InChIKey is OSOQNKRIEMDCLK-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-3-32-24(30)17-9-11-18(12-10-17)26-23(29)22(16-7-5-4-6-8-16)33-25-27-20-14-13-19(31-2)15-21(20)28-25/h4-15,22H,3H2,1-2H3,(H,26,29)(H,27,28)/t22-/m1/s1.
What are the key properties of ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate?
ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate has a molecular weight of 461.54 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2R)-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2-phenylacetyl]amino]benzoate is sourced from PubChem (CID 92644423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).