ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate

C12H9Br2ClO2S — CID 150691192

IUPACethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(Br)ccc(Cl)c2c1CBr
InChIInChI=1S/C12H9Br2ClO2S/c1-2-17-12(16)10-6(5-13)9-8(15)4-3-7(14)11(9)18-10/h3-4H,2,5H2,1H3
InChIKeyJJXKENPYGAYGDV-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.39
Rot. Bonds3

About ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate

ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 150691192) has the molecular formula C12H9Br2ClO2S and a molecular weight of 412.53 g/mol. Its IUPAC name is ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate
PubChem CID150691192
Molecular FormulaC12H9Br2ClO2S
Molecular Weight412.53 g/mol
Exact Mass409.84
IUPAC Nameethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2c(Br)ccc(Cl)c2c1CBr
InChIInChI=1S/C12H9Br2ClO2S/c1-2-17-12(16)10-6(5-13)9-8(15)4-3-7(14)11(9)18-10/h3-4H,2,5H2,1H3
InChIKeyJJXKENPYGAYGDV-UHFFFAOYSA-N
XLogP5.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.39
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

ethyl 7-bromo-4-chloro-1-benzothiophene-2-carboxylate
CID 67185420
ethyl 2-(bromomethyl)-3,6-dichlorobenzoate
CID 86723724
ethyl 3-bromo-2-(bromomethyl)-4-chlorobenzoate
CID 22072823
ethyl 7-bromo-4-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 141488527
ethyl 3-(bromomethyl)-4-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 155577528
ethyl 3-(bromomethyl)-4-(methoxymethyl)-1-benzothiophene-2-carboxylate
CID 152677428
7-bromo-3-chloro-4-ethoxy-1-benzothiophene-2-carboxylic acid
CID 91756165
ethyl 3-bromo-6-pentadecylthieno[3,2-b]thiophene-5-carboxylate
CID 67088942
ethyl 2-(bromomethyl)-3-chloro-5-methylbenzoate
CID 156791237
ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
CID 152695168
ethyl 2-(bromomethyl)-6-chloro-3-cyanobenzoate
CID 131474164
ethyl 2-(bromomethyl)-3-chloro-6-cyanobenzoate
CID 131474162

Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate (CID 150691192) is ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2c(Br)ccc(Cl)c2c1CBr.
What is the InChIKey of ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is JJXKENPYGAYGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClO2S/c1-2-17-12(16)10-6(5-13)9-8(15)4-3-7(14)11(9)18-10/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate?
ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 412.53 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-3-(bromomethyl)-4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 150691192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).