[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

C15H14BrNO3S — CID 2502889

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2C)s1
InChIInChI=1S/C15H14BrNO3S/c1-9-7-11(16)4-5-12(9)17-14(18)8-20-15(19)13-6-3-10(2)21-13/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyZKZZOBWCRVKYRO-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.92
Rot. Bonds4

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 2502889) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID2502889
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2C)s1
InChIInChI=1S/C15H14BrNO3S/c1-9-7-11(16)4-5-12(9)17-14(18)8-20-15(19)13-6-3-10(2)21-13/h3-7H,8H2,1-2H3,(H,17,18)
InChIKeyZKZZOBWCRVKYRO-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-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502981
N-(4-bromo-2-methylphenyl)-7-(5-methylthiophen-2-yl)-4,7-dioxoheptanamide
CID 46600478
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8549433
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 2515914
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-acetamidobenzoate
CID 7654281
[2-(2,6-dimethylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2335919
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628190
(2-anilino-2-oxoethyl) 5-methylthiophene-2-carboxylate
CID 2503022
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149349
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-ethylthiadiazole-5-carboxylate
CID 8535910
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2628097

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 2502889) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)Nc2ccc(Br)cc2C)s1.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is ZKZZOBWCRVKYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-9-7-11(16)4-5-12(9)17-14(18)8-20-15(19)13-6-3-10(2)21-13/h3-7H,8H2,1-2H3,(H,17,18).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 5-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-2-methylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 2502889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).