[2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate

C14H12BrNO3S — CID 134003776

IUPAC[2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2csc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO3S/c1-9-2-4-11(5-3-9)16-13(17)7-19-14(18)10-6-12(15)20-8-10/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyHOFFKFMUAYWKPC-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.61
Rot. Bonds4

About [2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate

[2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate (PubChem CID 134003776) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate
PubChem CID134003776
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2csc(Br)c2)cc1
InChIInChI=1S/C14H12BrNO3S/c1-9-2-4-11(5-3-9)16-13(17)7-19-14(18)10-6-12(15)20-8-10/h2-6,8H,7H2,1H3,(H,16,17)
InChIKeyHOFFKFMUAYWKPC-UHFFFAOYSA-N
XLogP3.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[4-[(2-methoxyacetyl)amino]phenyl]thiophene-3-carboxamide
CID 37436093
[2-(4-methylanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23763939
[2-(4-methylanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 17423458
[2-(4-methylanilino)-2-oxoethyl] 3-cyanobenzoate
CID 2626209
[2-(4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2592589
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749602
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 4-aminobenzoate
CID 7781322
[2-(4-acetamidoanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654344
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
5-bromo-N-[3-[(2-methoxyacetyl)amino]phenyl]thiophene-3-carboxamide
CID 39862378
[2-(4-bromoanilino)-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 2611638
[2-[4-(2,5-dimethylphenyl)sulfanylanilino]-2-oxoethyl] 3,4-dimethylbenzoate
CID 7794252

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate (CID 134003776) is [2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate is Cc1ccc(NC(=O)COC(=O)c2csc(Br)c2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate?
The InChIKey is HOFFKFMUAYWKPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-9-2-4-11(5-3-9)16-13(17)7-19-14(18)10-6-12(15)20-8-10/h2-6,8H,7H2,1H3,(H,16,17).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate?
[2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate has a molecular weight of 354.23 g/mol, XLogP of 3.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 5-bromothiophene-3-carboxylate is sourced from PubChem (CID 134003776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).