[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C15H14BrNO3S — CID 71820606

IUPAC[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO3S/c1-10-6-7-21-14(10)15(19)20-9-13(18)17-8-11-2-4-12(16)5-3-11/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyIFFNSLFROGZGDI-UHFFFAOYSA-N
MW368.25 g/mol
LogP3.29
Rot. Bonds5

About [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 71820606) has the molecular formula C15H14BrNO3S and a molecular weight of 368.25 g/mol. Its IUPAC name is [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID71820606
Molecular FormulaC15H14BrNO3S
Molecular Weight368.25 g/mol
Exact Mass366.99
IUPAC Name[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)NCc1ccc(Br)cc1
InChIInChI=1S/C15H14BrNO3S/c1-10-6-7-21-14(10)15(19)20-9-13(18)17-8-11-2-4-12(16)5-3-11/h2-7H,8-9H2,1H3,(H,17,18)
InChIKeyIFFNSLFROGZGDI-UHFFFAOYSA-N
XLogP3.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.25
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3266695
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008830
[2-[[(1R)-1-(4-bromophenyl)propyl]amino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835054
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 3-methylthiophene-2-carboxylate
CID 50929627
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502549
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405
[2-(3,3-diphenylpropylamino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835067
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate
CID 2351108
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 71820592
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 9008807
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 3-methylthiophene-2-carboxylate
CID 7837722
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030

Frequently Asked Questions

What is the IUPAC name of [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 71820606) is [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)NCc1ccc(Br)cc1.
What is the InChIKey of [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is IFFNSLFROGZGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO3S/c1-10-6-7-21-14(10)15(19)20-9-13(18)17-8-11-2-4-12(16)5-3-11/h2-7H,8-9H2,1H3,(H,17,18).
What are the key properties of [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 368.25 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-bromophenyl)methylamino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 71820606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).