2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate

C12H15N3O2S — CID 54966909

IUPAC2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESNC(Cc1cnc[nH]1)C(=O)OCCc1cccs1
InChIInChI=1S/C12H15N3O2S/c13-11(6-9-7-14-8-15-9)12(16)17-4-3-10-2-1-5-18-10/h1-2,5,7-8,11H,3-4,6,13H2,(H,14,15)
InChIKeyOANBNXZWOKQGQT-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.13
Rot. Bonds6

About 2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate

2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate (PubChem CID 54966909) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
PubChem CID54966909
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate
SMILESNC(Cc1cnc[nH]1)C(=O)OCCc1cccs1
InChIInChI=1S/C12H15N3O2S/c13-11(6-9-7-14-8-15-9)12(16)17-4-3-10-2-1-5-18-10/h1-2,5,7-8,11H,3-4,6,13H2,(H,14,15)
InChIKeyOANBNXZWOKQGQT-UHFFFAOYSA-N
XLogP1.13
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of 2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate (CID 54966909) is 2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for 2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for 2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate is NC(Cc1cnc[nH]1)C(=O)OCCc1cccs1.
What is the InChIKey of 2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is OANBNXZWOKQGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c13-11(6-9-7-14-8-15-9)12(16)17-4-3-10-2-1-5-18-10/h1-2,5,7-8,11H,3-4,6,13H2,(H,14,15).
What are the key properties of 2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate?
2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 265.34 g/mol, XLogP of 1.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-2-ylethyl 2-amino-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 54966909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).