ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate

C13H17N3O2S — CID 62875441

IUPACethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(N)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C13H17N3O2S/c1-3-18-12(17)9(14)7-19-13-15-10-5-4-8(2)6-11(10)16-13/h4-6,9H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyLGZVQFBMICADPR-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.85
Rot. Bonds5

About ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate

ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate (PubChem CID 62875441) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
PubChem CID62875441
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Nameethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
SMILESCCOC(=O)C(N)CSc1nc2ccc(C)cc2[nH]1
InChIInChI=1S/C13H17N3O2S/c1-3-18-12(17)9(14)7-19-13-15-10-5-4-8(2)6-11(10)16-13/h4-6,9H,3,7,14H2,1-2H3,(H,15,16)
InChIKeyLGZVQFBMICADPR-UHFFFAOYSA-N
XLogP1.85
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol
CID 64806306
ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
CID 69139924
methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875615
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
N,N-diethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 891266
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]butanamide
CID 62901634
methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62874609
1-methoxy-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-propylpropan-2-amine
CID 107511384
methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate
CID 9198193
2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanenitrile
CID 60656440

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate (CID 62875441) is ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate is CCOC(=O)C(N)CSc1nc2ccc(C)cc2[nH]1.
What is the InChIKey of ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The InChIKey is LGZVQFBMICADPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-3-18-12(17)9(14)7-19-13-15-10-5-4-8(2)6-11(10)16-13/h4-6,9H,3,7,14H2,1-2H3,(H,15,16).
What are the key properties of ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate has a molecular weight of 279.37 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 62875441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).