[2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

C14H12BrNO3S — CID 2432409

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3S/c15-11-1-3-12(4-2-11)16-13(17)8-19-14(18)7-10-5-6-20-9-10/h1-6,9H,7-8H2,(H,16,17)
InChIKeyBIBRPCUQPIIVSS-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.23
Rot. Bonds5

About [2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

[2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2432409) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2432409
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1ccc(Br)cc1
InChIInChI=1S/C14H12BrNO3S/c15-11-1-3-12(4-2-11)16-13(17)8-19-14(18)7-10-5-6-20-9-10/h1-6,9H,7-8H2,(H,16,17)
InChIKeyBIBRPCUQPIIVSS-UHFFFAOYSA-N
XLogP3.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-Chlorophenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2078588
2-[(2-Chlorophenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2337009
2-Oxo-2-(phenylamino)ethyl thiophen-3-ylacetate
CID 2338161
[2-Oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-thiophen-2-ylacetate
CID 2352753
2-[(4-Bromo-2-fluorophenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2466700
2-[(3-Fluorophenyl)amino]-2-oxoethyl thiophen-3-ylacetate
CID 2082796
[2-(2-Methylsulfanylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2355399
[2-(2,5-Dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2464147
2-[(2-Fluorophenyl)amino]-2-oxoethyl thiophen-2-ylacetate
CID 2341435
2-[(2-Bromo-4-methylphenyl)amino]-2-oxoethyl thiophen-2-ylacetate
CID 7799310
[2-(2,4-Dimethylanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
CID 2129084
2-Oxo-2-{[2-(propan-2-yl)phenyl]amino}ethyl thiophen-3-ylacetate
CID 2336996

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2432409) is [2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is O=C(COC(=O)Cc1ccsc1)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is BIBRPCUQPIIVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c15-11-1-3-12(4-2-11)16-13(17)8-19-14(18)7-10-5-6-20-9-10/h1-6,9H,7-8H2,(H,16,17).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 354.23 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2432409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).