methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate

C13H13F3N2O2S — CID 169086377

IUPACmethyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nc(C(F)(F)F)cn2C(C)C)s1
InChIInChI=1S/C13H13F3N2O2S/c1-7(2)18-6-10(13(14,15)16)17-11(18)8-4-5-9(21-8)12(19)20-3/h4-7H,1-3H3
InChIKeyBGJJTBKFJPIWMO-UHFFFAOYSA-N
MW318.32 g/mol
LogP4.00
Rot. Bonds3

About methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate

methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate (PubChem CID 169086377) has the molecular formula C13H13F3N2O2S and a molecular weight of 318.32 g/mol. Its IUPAC name is methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate
PubChem CID169086377
Molecular FormulaC13H13F3N2O2S
Molecular Weight318.32 g/mol
Exact Mass318.06
IUPAC Namemethyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(-c2nc(C(F)(F)F)cn2C(C)C)s1
InChIInChI=1S/C13H13F3N2O2S/c1-7(2)18-6-10(13(14,15)16)17-11(18)8-4-5-9(21-8)12(19)20-3/h4-7H,1-3H3
InChIKeyBGJJTBKFJPIWMO-UHFFFAOYSA-N
XLogP4.00
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate (CID 169086377) is methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate is COC(=O)c1ccc(-c2nc(C(F)(F)F)cn2C(C)C)s1.
What is the InChIKey of methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate?
The InChIKey is BGJJTBKFJPIWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2S/c1-7(2)18-6-10(13(14,15)16)17-11(18)8-4-5-9(21-8)12(19)20-3/h4-7H,1-3H3.
What are the key properties of methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate?
methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate has a molecular weight of 318.32 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 169086377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).