methyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate

C17H16Br2O4S — CID 2808187

IUPACmethyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)c(Br)c1OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H16Br2O4S/c1-17(2,3)10-7-5-9(6-8-10)15(20)23-12-11(18)14(19)24-13(12)16(21)22-4/h5-8H,1-4H3
InChIKeyVAKFQTHRYNFGLR-UHFFFAOYSA-N
MW476.19 g/mol
LogP5.58
Rot. Bonds3

About methyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate

methyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate (PubChem CID 2808187) has the molecular formula C17H16Br2O4S and a molecular weight of 476.19 g/mol. Its IUPAC name is methyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate
PubChem CID2808187
Molecular FormulaC17H16Br2O4S
Molecular Weight476.19 g/mol
Exact Mass473.91
IUPAC Namemethyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)c(Br)c1OC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H16Br2O4S/c1-17(2,3)10-7-5-9(6-8-10)15(20)23-12-11(18)14(19)24-13(12)16(21)22-4/h5-8H,1-4H3
InChIKeyVAKFQTHRYNFGLR-UHFFFAOYSA-N
XLogP5.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.19
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate?
The IUPAC name of methyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate (CID 2808187) is methyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate.
What is the SMILES notation for methyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate?
The canonical SMILES for methyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate is COC(=O)c1sc(Br)c(Br)c1OC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of methyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate?
The InChIKey is VAKFQTHRYNFGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br2O4S/c1-17(2,3)10-7-5-9(6-8-10)15(20)23-12-11(18)14(19)24-13(12)16(21)22-4/h5-8H,1-4H3.
What are the key properties of methyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate?
methyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate has a molecular weight of 476.19 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-dibromo-3-(4-tert-butylbenzoyl)oxythiophene-2-carboxylate is sourced from PubChem (CID 2808187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).