[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

C15H14BrNO3S — CID 2430405

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2sccc2C)ccc1Br
InChIInChI=1S/C15H14BrNO3S/c1-9-5-6-21-14(9)15(19)20-8-13(18)17-11-3-4-12(16)10(2)7-11/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyFEWLRRWJADBTSQ-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.92
Rot. Bonds4

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 2430405) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID2430405
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1cc(NC(=O)COC(=O)c2sccc2C)ccc1Br
InChIInChI=1S/C15H14BrNO3S/c1-9-5-6-21-14(9)15(19)20-8-13(18)17-11-3-4-12(16)10(2)7-11/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyFEWLRRWJADBTSQ-UHFFFAOYSA-N
XLogP3.92
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715202
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835033
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(tetrazol-1-yl)thiophene-2-carboxylate
CID 46428269
[2-(3-chloroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502493
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502300
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-fluorobenzoate
CID 2512939
[2-[3-(diethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945718
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 4234915
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823510
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837711
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 2,3,6-trichlorobenzoate
CID 2397397

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 2430405) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1cc(NC(=O)COC(=O)c2sccc2C)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is FEWLRRWJADBTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-9-5-6-21-14(9)15(19)20-8-13(18)17-11-3-4-12(16)10(2)7-11/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 368.25 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 2430405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).