methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate

C13H17N3O2S — CID 55143949

IUPACmethyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate
SMILESCNC(CCn1ccnc1-c1cccs1)C(=O)OC
InChIInChI=1S/C13H17N3O2S/c1-14-10(13(17)18-2)5-7-16-8-6-15-12(16)11-4-3-9-19-11/h3-4,6,8-10,14H,5,7H2,1-2H3
InChIKeyRHALMRJWBKTKLL-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.76
Rot. Bonds6

About methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate

methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate (PubChem CID 55143949) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate
PubChem CID55143949
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Namemethyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate
SMILESCNC(CCn1ccnc1-c1cccs1)C(=O)OC
InChIInChI=1S/C13H17N3O2S/c1-14-10(13(17)18-2)5-7-16-8-6-15-12(16)11-4-3-9-19-11/h3-4,6,8-10,14H,5,7H2,1-2H3
InChIKeyRHALMRJWBKTKLL-UHFFFAOYSA-N
XLogP1.76
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate?
The IUPAC name of methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate (CID 55143949) is methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate.
What is the SMILES notation for methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate?
The canonical SMILES for methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate is CNC(CCn1ccnc1-c1cccs1)C(=O)OC.
What is the InChIKey of methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate?
The InChIKey is RHALMRJWBKTKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-14-10(13(17)18-2)5-7-16-8-6-15-12(16)11-4-3-9-19-11/h3-4,6,8-10,14H,5,7H2,1-2H3.
What are the key properties of methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate?
methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate has a molecular weight of 279.37 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(methylamino)-4-(2-thiophen-2-ylimidazol-1-yl)butanoate is sourced from PubChem (CID 55143949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).