[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

C17H10BrCl2NO3S — CID 3635344

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)Nc1ccc(Br)cc1
InChIInChI=1S/C17H10BrCl2NO3S/c18-9-1-4-11(5-2-9)21-14(22)8-24-17(23)16-15(20)12-6-3-10(19)7-13(12)25-16/h1-7H,8H2,(H,21,22)
InChIKeyXWWOYWNLEZAITJ-UHFFFAOYSA-N
MW459.15 g/mol
LogP5.77
Rot. Bonds4

About [2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate

[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 3635344) has the molecular formula C17H10BrCl2NO3S and a molecular weight of 459.15 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
PubChem CID3635344
Molecular FormulaC17H10BrCl2NO3S
Molecular Weight459.15 g/mol
Exact Mass456.89
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
SMILESO=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)Nc1ccc(Br)cc1
InChIInChI=1S/C17H10BrCl2NO3S/c18-9-1-4-11(5-2-9)21-14(22)8-24-17(23)16-15(20)12-6-3-10(19)7-13(12)25-16/h1-7H,8H2,(H,21,22)
InChIKeyXWWOYWNLEZAITJ-UHFFFAOYSA-N
XLogP5.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.15
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-nitroanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3879575
[2-(2-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 5008110
[2-(ethylamino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3962744
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4590844
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4858749
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 3294371
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2416131
[2-(4-iodoanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 2353387
[2-(2-chloro-5-methylsulfonylanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 2093875
[2-[(5-nitro-1,3-thiazol-2-yl)amino]-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate
CID 23742087
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 8761352
[2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7724337

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate (CID 3635344) is [2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is O=C(COC(=O)c1sc2cc(Cl)ccc2c1Cl)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
The InChIKey is XWWOYWNLEZAITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10BrCl2NO3S/c18-9-1-4-11(5-2-9)21-14(22)8-24-17(23)16-15(20)12-6-3-10(19)7-13(12)25-16/h1-7H,8H2,(H,21,22).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate?
[2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 459.15 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 3,6-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3635344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).