methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate

C12H13BrO3S — CID 66655000

IUPACmethyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)OC)cc1Br
InChIInChI=1S/C12H13BrO3S/c1-12(2,16-4)6-5-8-7-9(13)10(17-8)11(14)15-3/h7H,1-4H3
InChIKeyVOAZPNSFZPKCFD-UHFFFAOYSA-N
MW317.20 g/mol
LogP3.07
Rot. Bonds2

About methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate

methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate (PubChem CID 66655000) has the molecular formula C12H13BrO3S and a molecular weight of 317.20 g/mol. Its IUPAC name is methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate
PubChem CID66655000
Molecular FormulaC12H13BrO3S
Molecular Weight317.20 g/mol
Exact Mass315.98
IUPAC Namemethyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C#CC(C)(C)OC)cc1Br
InChIInChI=1S/C12H13BrO3S/c1-12(2,16-4)6-5-8-7-9(13)10(17-8)11(14)15-3/h7H,1-4H3
InChIKeyVOAZPNSFZPKCFD-UHFFFAOYSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.20
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-morpholin-4-ylethanone;methane;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 5-(3,3-dimethylbut-1-ynyl)-3-(3-morpholin-4-yl-3-oxopropyl)thiophene-2-carboxylate;hydrochloride
CID 158721266
2-[[5-(3,3-dimethylbut-1-ynyl)-2-methoxycarbonylthiophen-3-yl]amino]butanoic acid
CID 123469541
5-cyclohexylmorpholin-3-one;methyl 3-bromo-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate;methyl 3-[(3R)-3-cyclohexyl-5-oxomorpholin-4-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 161377560
methyl 5-bromo-4-cyanothiophene-2-carboxylate
CID 131359808
methyl 3-[[1-(dimethylamino)-3-methoxy-1-oxopropan-2-yl]amino]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 66654810
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[2-[ethoxy(methyl)phosphoryl]ethylamino]thiophene-2-carboxylate
CID 67034337
methyl 5-(3,3-dimethylbut-1-ynyl)-3-[(4-hydroxycyclohexyl)-propanoylamino]thiophene-2-carboxylate
CID 71101133
3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid;methyl 3-[(2S)-2-cyclohexyl-6-oxopiperidin-1-yl]-5-(3,3-dimethylbut-1-ynyl)thiophene-2-carboxylate
CID 157362440
methyl 3-amino-5-ethynylthiophene-2-carboxylate
CID 59857028
methyl 5-[3,3-bis(methylsulfonyl)but-1-ynyl]-3-[methyl-(1-methylpyrazol-3-yl)amino]thiophene-2-carboxylate
CID 87140259
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
methyl 3-bromo-5-cyclohexa-1,5-dien-1-ylthiophene-2-carboxylate
CID 67208609

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate?
The IUPAC name of methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate (CID 66655000) is methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate?
The canonical SMILES for methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate is COC(=O)c1sc(C#CC(C)(C)OC)cc1Br.
What is the InChIKey of methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate?
The InChIKey is VOAZPNSFZPKCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO3S/c1-12(2,16-4)6-5-8-7-9(13)10(17-8)11(14)15-3/h7H,1-4H3.
What are the key properties of methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate?
methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate has a molecular weight of 317.20 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(3-methoxy-3-methylbut-1-ynyl)thiophene-2-carboxylate is sourced from PubChem (CID 66655000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).