[2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

C15H13Br2NO4S — CID 35987517

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H13Br2NO4S/c1-2-21-11-6-4-3-5-10(11)18-13(19)8-22-15(20)12-7-9(16)14(17)23-12/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyLGUBUSYIBOBERM-UHFFFAOYSA-N
MW463.15 g/mol
LogP4.47
Rot. Bonds6

About [2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate

[2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (PubChem CID 35987517) has the molecular formula C15H13Br2NO4S and a molecular weight of 463.15 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
PubChem CID35987517
Molecular FormulaC15H13Br2NO4S
Molecular Weight463.15 g/mol
Exact Mass460.89
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C15H13Br2NO4S/c1-2-21-11-6-4-3-5-10(11)18-13(19)8-22-15(20)12-7-9(16)14(17)23-12/h3-7H,2,8H2,1H3,(H,18,19)
InChIKeyLGUBUSYIBOBERM-UHFFFAOYSA-N
XLogP4.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.15
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987566
[2-(2-acetylanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35966583
[2-(2-ethoxyanilino)-2-oxoethyl] 5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxylate
CID 4804290
[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149321
[2-(2-ethoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616323
[2-(2-ethoxyanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387802
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987562
3-O-[2-(2-ethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860631
[2-(2-ethoxyanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8544424
[2-(2-ethoxyanilino)-2-oxoethyl] 3-acetylbenzoate
CID 46860693
[2-(2-ethoxyanilino)-2-oxoethyl] thiophene-3-carboxylate
CID 17423219
[2-(2-ethoxyanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472435

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate (CID 35987517) is [2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is CCOc1ccccc1NC(=O)COC(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
The InChIKey is LGUBUSYIBOBERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2NO4S/c1-2-21-11-6-4-3-5-10(11)18-13(19)8-22-15(20)12-7-9(16)14(17)23-12/h3-7H,2,8H2,1H3,(H,18,19).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate?
[2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate has a molecular weight of 463.15 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate is sourced from PubChem (CID 35987517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).