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

C13H17N3O2S — CID 62875615

IUPACmethyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
SMILESCNC(CSc1nc2ccc(C)cc2[nH]1)C(=O)OC
InChIInChI=1S/C13H17N3O2S/c1-8-4-5-9-10(6-8)16-13(15-9)19-7-11(14-2)12(17)18-3/h4-6,11,14H,7H2,1-3H3,(H,15,16)
InChIKeyYSDVITRNZQCDJG-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.72
Rot. Bonds5

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

methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate (PubChem CID 62875615) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
PubChem CID62875615
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
SMILESCNC(CSc1nc2ccc(C)cc2[nH]1)C(=O)OC
InChIInChI=1S/C13H17N3O2S/c1-8-4-5-9-10(6-8)16-13(15-9)19-7-11(14-2)12(17)18-3/h4-6,11,14H,7H2,1-3H3,(H,15,16)
InChIKeyYSDVITRNZQCDJG-UHFFFAOYSA-N
XLogP1.72
TPSA67.01 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 ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62875441
methyl 2-amino-2-methyl-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 62874609
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
2-amino-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-1-ol
CID 64806306
methyl (2S,3R)-3-methyl-2-[[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]pentanoate
CID 9198193
1-cyclopentyl-N-methyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]ethanamine
CID 104755571
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
ethyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-2-oxopropanoate
CID 69139924
hydrazinyl 3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate
CID 66339533
2-methyl-2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanamide
CID 55126608
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
1-methoxy-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-N-propylpropan-2-amine
CID 107511384

Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The IUPAC name of methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate (CID 62875615) is methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate.
What is the SMILES notation for methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The canonical SMILES for methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate is CNC(CSc1nc2ccc(C)cc2[nH]1)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
The InChIKey is YSDVITRNZQCDJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-8-4-5-9-10(6-8)16-13(15-9)19-7-11(14-2)12(17)18-3/h4-6,11,14H,7H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate?
methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate has a molecular weight of 279.37 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-3-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propanoate is sourced from PubChem (CID 62875615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).