methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate

C12H17BrO2S — CID 174697403

IUPACmethyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CCBr
InChIInChI=1S/C12H17BrO2S/c1-12(2,3)9-7-8(5-6-13)10(16-9)11(14)15-4/h7H,5-6H2,1-4H3
InChIKeyFNPOQDMPBJFBKV-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.77
Rot. Bonds3

About methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate

methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate (PubChem CID 174697403) has the molecular formula C12H17BrO2S and a molecular weight of 305.24 g/mol. Its IUPAC name is methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate
PubChem CID174697403
Molecular FormulaC12H17BrO2S
Molecular Weight305.24 g/mol
Exact Mass304.01
IUPAC Namemethyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1CCBr
InChIInChI=1S/C12H17BrO2S/c1-12(2,3)9-7-8(5-6-13)10(16-9)11(14)15-4/h7H,5-6H2,1-4H3
InChIKeyFNPOQDMPBJFBKV-UHFFFAOYSA-N
XLogP3.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 3-[[(4-bromo-2-fluorophenyl)methylamino]methyl]-5-tert-butylthiophene-2-carboxylate
CID 145061487
methyl 5-tert-butyl-3-[(4-chloro-2,5-dimethylphenyl)sulfonylmethyl]thiophene-2-carboxylate
CID 2739081
methyl 5-tert-butyl-2-[2-(2-fluorophenyl)acetyl]thiophene-3-carboxylate
CID 57362671
methyl 5-tert-butyl-3-[(4-methoxy-4-oxobutanoyl)amino]thiophene-2-carboxylate
CID 12969261
methyl 5-tert-butyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807747
ethane;ethyl 3-amino-5-tert-butylthiophene-2-carboxylate
CID 144715507
methyl 3-chloro-5-(2-hydroxypropan-2-yl)thiophene-2-carboxylate
CID 70070197
methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate
CID 3679697
methyl 3-(aminomethyl)-5-fluorothiophene-2-carboxylate
CID 139307516
methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate
CID 4994942
methyl 3-amino-5-(ethylamino)thiophene-2-carboxylate
CID 103424518
methyl 4-(2-bromoethyl)-2,3-difluorobenzoate
CID 175265432

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate (CID 174697403) is methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1CCBr.
What is the InChIKey of methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate?
The InChIKey is FNPOQDMPBJFBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO2S/c1-12(2,3)9-7-8(5-6-13)10(16-9)11(14)15-4/h7H,5-6H2,1-4H3.
What are the key properties of methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate?
methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate has a molecular weight of 305.24 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-bromoethyl)-5-tert-butylthiophene-2-carboxylate is sourced from PubChem (CID 174697403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).