ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate

C19H15BrClNO4S — CID 152695168

IUPACethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1COc1ccc(C(N)=O)c(Br)c1
InChIInChI=1S/C19H15BrClNO4S/c1-2-25-19(24)17-12(16-14(21)4-3-5-15(16)27-17)9-26-10-6-7-11(18(22)23)13(20)8-10/h3-8H,2,9H2,1H3,(H2,22,23)
InChIKeyZQJUUYVWKZVHFQ-UHFFFAOYSA-N
MW468.76 g/mol
LogP5.17
Rot. Bonds6

About ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate

ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate (PubChem CID 152695168) has the molecular formula C19H15BrClNO4S and a molecular weight of 468.76 g/mol. Its IUPAC name is ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
PubChem CID152695168
Molecular FormulaC19H15BrClNO4S
Molecular Weight468.76 g/mol
Exact Mass466.96
IUPAC Nameethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate
SMILESCCOC(=O)c1sc2cccc(Cl)c2c1COc1ccc(C(N)=O)c(Br)c1
InChIInChI=1S/C19H15BrClNO4S/c1-2-25-19(24)17-12(16-14(21)4-3-5-15(16)27-17)9-26-10-6-7-11(18(22)23)13(20)8-10/h3-8H,2,9H2,1H3,(H2,22,23)
InChIKeyZQJUUYVWKZVHFQ-UHFFFAOYSA-N
XLogP5.17
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.76
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate (CID 152695168) is ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate is CCOC(=O)c1sc2cccc(Cl)c2c1COc1ccc(C(N)=O)c(Br)c1.
What is the InChIKey of ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is ZQJUUYVWKZVHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrClNO4S/c1-2-25-19(24)17-12(16-14(21)4-3-5-15(16)27-17)9-26-10-6-7-11(18(22)23)13(20)8-10/h3-8H,2,9H2,1H3,(H2,22,23).
What are the key properties of ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate?
ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 468.76 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-bromo-4-carbamoylphenoxy)methyl]-4-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 152695168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).