butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate

C16H22N2O2S — CID 54546985

IUPACbutyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate
SMILESCCCCOC(=O)c1ccc(C(CCC)n2ccnc2)s1
InChIInChI=1S/C16H22N2O2S/c1-3-5-11-20-16(19)15-8-7-14(21-15)13(6-4-2)18-10-9-17-12-18/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyZHFFGWWPZJKDKT-UHFFFAOYSA-N
MW306.43 g/mol
LogP4.29
Rot. Bonds8

About butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate

butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate (PubChem CID 54546985) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate
PubChem CID54546985
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Namebutyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate
SMILESCCCCOC(=O)c1ccc(C(CCC)n2ccnc2)s1
InChIInChI=1S/C16H22N2O2S/c1-3-5-11-20-16(19)15-8-7-14(21-15)13(6-4-2)18-10-9-17-12-18/h7-10,12-13H,3-6,11H2,1-2H3
InChIKeyZHFFGWWPZJKDKT-UHFFFAOYSA-N
XLogP4.29
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-(butoxymethyl)phenyl]butyl]imidazole
CID 14514380
butyl 5-(bromomethyl)thiophene-2-carboxylate
CID 90291128
propan-2-yl 4-(1-imidazol-1-ylbutyl)benzoate
CID 54557825
dodecyl 2-imidazol-1-ylpropanoate
CID 10063901
3-[4-(butoxymethoxy)phenyl]-3-imidazol-1-ylpropanoic acid
CID 135232097
1-[1-(4-bromothiophen-2-yl)butyl]imidazole
CID 14514398
1-[1-(4-methylphenyl)butyl]imidazole
CID 90765635
butyl 5-acetamidothiophene-2-carboxylate
CID 112725025
1-[1-(4-pentylphenyl)butyl]imidazole
CID 91168705
ethyl 5-(2-imidazol-1-ylethoxy)thiophene-2-carboxylate
CID 10378238
butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate
CID 90013182
butyl imidazole-1-carboxylate
CID 12840941

Frequently Asked Questions

What is the IUPAC name of butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate?
The IUPAC name of butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate (CID 54546985) is butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate.
What is the SMILES notation for butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate?
The canonical SMILES for butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate is CCCCOC(=O)c1ccc(C(CCC)n2ccnc2)s1.
What is the InChIKey of butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate?
The InChIKey is ZHFFGWWPZJKDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-3-5-11-20-16(19)15-8-7-14(21-15)13(6-4-2)18-10-9-17-12-18/h7-10,12-13H,3-6,11H2,1-2H3.
What are the key properties of butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate?
butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate has a molecular weight of 306.43 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate is sourced from PubChem (CID 54546985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).