3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate

C49H57BrI2O8S4 — CID 158019366

IUPAC3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate
SMILESC#CC(C)(C)C.CC(C)(C)C#Cc1cc(I)c(C(=O)O)s1.CCOC(=O)c1ccc(Br)s1.CCOC(=O)c1ccc(C#CC(C)(C)C)s1.COC(=O)c1sc(C#CC(C)(C)C)cc1I
InChIInChI=1S/C13H16O2S.C12H13IO2S.C11H11IO2S.C7H7BrO2S.C6H10/c1-5-15-12(14)11-7-6-10(16-11)8-9-13(2,3)4;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;1-11(2,3)5-4-7-6-8(12)9(15-7)10(13)14;1-2-10-7(9)5-3-4-6(8)11-5;1-5-6(2,3)4/h6-7H,5H2,1-4H3;7H,1-4H3;6H,1-3H3,(H,13,14);3-4H,2H2,1H3;1H,2-4H3
InChIKeyFFWILHIEJKDORV-UHFFFAOYSA-N
MW1235.97 g/mol
LogP14.66
Rot. Bonds6

About 3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate

3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate (PubChem CID 158019366) has the molecular formula C49H57BrI2O8S4 and a molecular weight of 1235.97 g/mol. Its IUPAC name is 3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate
PubChem CID158019366
Molecular FormulaC49H57BrI2O8S4
Molecular Weight1235.97 g/mol
Exact Mass1234.02
IUPAC Name3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate
SMILESC#CC(C)(C)C.CC(C)(C)C#Cc1cc(I)c(C(=O)O)s1.CCOC(=O)c1ccc(Br)s1.CCOC(=O)c1ccc(C#CC(C)(C)C)s1.COC(=O)c1sc(C#CC(C)(C)C)cc1I
InChIInChI=1S/C13H16O2S.C12H13IO2S.C11H11IO2S.C7H7BrO2S.C6H10/c1-5-15-12(14)11-7-6-10(16-11)8-9-13(2,3)4;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;1-11(2,3)5-4-7-6-8(12)9(15-7)10(13)14;1-2-10-7(9)5-3-4-6(8)11-5;1-5-6(2,3)4/h6-7H,5H2,1-4H3;7H,1-4H3;6H,1-3H3,(H,13,14);3-4H,2H2,1H3;1H,2-4H3
InChIKeyFFWILHIEJKDORV-UHFFFAOYSA-N
XLogP14.66
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.97
LogP ≤ 514.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

prop-2-ynyl 5-bromothiophene-2-carboxylate
CID 14126968
ethyl 5-(2-phenylethynyl)thiophene-2-carboxylate
CID 57341771
5-(3-ethoxy-3-oxoprop-1-ynyl)thiophene-2-carboxylic acid
CID 122242808
ethyl 5-(4-amino-4-oxobut-1-ynyl)thiophene-2-carboxylate
CID 170473302
methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate
CID 66655000
but-2-ynyl 5-bromothiophene-2-carboxylate
CID 130718812
methyl 3-[(5-bromothiophene-2-carbonyl)oxymethyl]furan-2-carboxylate
CID 18122133
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 71101133
ethyl 5-(3,3-dimethylbutanoyl)thiophene-2-carboxylate
CID 146010380
ethyl 5-bromothieno[2,3-b]thiophene-2-carboxylate
CID 133055284
[2-carboxy-5-(3,3-dimethylbut-1-ynyl)thiophen-3-yl]-methyl-methylideneazanium
CID 123459102
methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 66654810

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate?
The IUPAC name of 3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate (CID 158019366) is 3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate.
What is the SMILES notation for 3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate?
The canonical SMILES for 3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate is C#CC(C)(C)C.CC(C)(C)C#Cc1cc(I)c(C(=O)O)s1.CCOC(=O)c1ccc(Br)s1.CCOC(=O)c1ccc(C#CC(C)(C)C)s1.COC(=O)c1sc(C#CC(C)(C)C)cc1I.
What is the InChIKey of 3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate?
The InChIKey is FFWILHIEJKDORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S.C12H13IO2S.C11H11IO2S.C7H7BrO2S.C6H10/c1-5-15-12(14)11-7-6-10(16-11)8-9-13(2,3)4;1-12(2,3)6-5-8-7-9(13)10(16-8)11(14)15-4;1-11(2,3)5-4-7-6-8(12)9(15-7)10(13)14;1-2-10-7(9)5-3-4-6(8)11-5;1-5-6(2,3)4/h6-7H,5H2,1-4H3;7H,1-4H3;6H,1-3H3,(H,13,14);3-4H,2H2,1H3;1H,2-4H3.
What are the key properties of 3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate?
3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate has a molecular weight of 1235.97 g/mol, XLogP of 14.66, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbut-1-yne;5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylic acid;ethyl 5-bromothiophene-2-carboxylate;ethyl 5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-iodothiophene-2-carboxylate is sourced from PubChem (CID 158019366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).