ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate

C18H13BrO4S — CID 1038250

IUPACethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1OC(=O)c1ccccc1Br
InChIInChI=1S/C18H13BrO4S/c1-2-22-18(21)16-15(12-8-4-6-10-14(12)24-16)23-17(20)11-7-3-5-9-13(11)19/h3-10H,2H2,1H3
InChIKeyUZBPRLQCHMPRCO-UHFFFAOYSA-N
MW405.27 g/mol
LogP5.06
Rot. Bonds4

About ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate

ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate (PubChem CID 1038250) has the molecular formula C18H13BrO4S and a molecular weight of 405.27 g/mol. Its IUPAC name is ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate
PubChem CID1038250
Molecular FormulaC18H13BrO4S
Molecular Weight405.27 g/mol
Exact Mass403.97
IUPAC Nameethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2ccccc2c1OC(=O)c1ccccc1Br
InChIInChI=1S/C18H13BrO4S/c1-2-22-18(21)16-15(12-8-4-6-10-14(12)24-16)23-17(20)11-7-3-5-9-13(11)19/h3-10H,2H2,1H3
InChIKeyUZBPRLQCHMPRCO-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.27
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(2-bromobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 1291201
ethyl 2-(2-bromobenzoyl)imino-3,4-dimethyl-1,3-thiazole-5-carboxylate
CID 5122885
ethyl 5-[(2-bromobenzoyl)amino]-4-carbamoyl-3-methylthiophene-2-carboxylate
CID 7521196
methyl 3-acetyloxy-1-benzothiophene-2-carboxylate
CID 90142342
ethyl 3-[(2-cyanophenyl)methoxy]-1-benzothiophene-2-carboxylate
CID 11484505
ethyl 1-benzothiophene-3-carboxylate
CID 898679
ethyl 3-(4,4-dimethylpiperidin-1-yl)-1-benzothiophene-2-carboxylate
CID 177068540
ethyl 3-(propan-2-yliminomethylideneamino)-1-benzothiophene-2-carboxylate
CID 44542446
ethyl 3-amino-9-oxothioxanthene-2-carboxylate
CID 175165934
ethane;propyl 2-bromobenzoate
CID 90697369
[3-[(4-bromophenyl)methoxy]-1-benzothiophen-2-yl] ethyl carbonate
CID 69121482
ethyl 5-(2-bromobenzoyl)oxy-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 4997487

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate (CID 1038250) is ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2ccccc2c1OC(=O)c1ccccc1Br.
What is the InChIKey of ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate?
The InChIKey is UZBPRLQCHMPRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrO4S/c1-2-22-18(21)16-15(12-8-4-6-10-14(12)24-16)23-17(20)11-7-3-5-9-13(11)19/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate?
ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate has a molecular weight of 405.27 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromobenzoyl)oxy-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 1038250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).