[2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate

C16H16BrNO3S — CID 7962756

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCCc1cccs1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO3S/c17-12-6-8-13(9-7-12)18-15(19)11-21-16(20)5-1-3-14-4-2-10-22-14/h2,4,6-10H,1,3,5,11H2,(H,18,19)
InChIKeyZEOBUWCDRSOLGB-UHFFFAOYSA-N
MW382.28 g/mol
LogP4.02
Rot. Bonds7

About [2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate

[2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate (PubChem CID 7962756) has the molecular formula C16H16BrNO3S and a molecular weight of 382.28 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
PubChem CID7962756
Molecular FormulaC16H16BrNO3S
Molecular Weight382.28 g/mol
Exact Mass381.00
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCCc1cccs1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO3S/c17-12-6-8-13(9-7-12)18-15(19)11-21-16(20)5-1-3-14-4-2-10-22-14/h2,4,6-10H,1,3,5,11H2,(H,18,19)
InChIKeyZEOBUWCDRSOLGB-UHFFFAOYSA-N
XLogP4.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962789
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962575
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962866
[2-(2-ethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962812
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962482
[2-(4-bromoanilino)-2-oxoethyl] 4-(1H-indol-3-yl)butanoate
CID 2346960
[2-[(3,5-dichloro-6-methyl-2-pyridinyl)amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962504
[2-[[4-(2-methoxy-2-oxoethyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962610
[2-oxo-2-[4-(2-oxopyrrolidin-1-yl)anilino]ethyl] 3-thiophen-2-ylpropanoate
CID 8601952
[2-(4-ethylanilino)-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7799264
N-[4-(2-methylpropanoylamino)phenyl]-4-thiophen-2-ylbutanamide
CID 26907103
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-thiophen-2-ylacetate
CID 7798869

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate (CID 7962756) is [2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate is O=C(COC(=O)CCCc1cccs1)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The InChIKey is ZEOBUWCDRSOLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO3S/c17-12-6-8-13(9-7-12)18-15(19)11-21-16(20)5-1-3-14-4-2-10-22-14/h2,4,6-10H,1,3,5,11H2,(H,18,19).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
[2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate has a molecular weight of 382.28 g/mol, XLogP of 4.02, 7 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] 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7962756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).