[2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate

C16H15F2NO3S — CID 7962789

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCCc1cccs1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H15F2NO3S/c17-13-7-6-11(9-14(13)18)19-15(20)10-22-16(21)5-1-3-12-4-2-8-23-12/h2,4,6-9H,1,3,5,10H2,(H,19,20)
InChIKeyABLFVARACPCSQJ-UHFFFAOYSA-N
MW339.36 g/mol
LogP3.53
Rot. Bonds7

About [2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate (PubChem CID 7962789) has the molecular formula C16H15F2NO3S and a molecular weight of 339.36 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
PubChem CID7962789
Molecular FormulaC16H15F2NO3S
Molecular Weight339.36 g/mol
Exact Mass339.07
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
SMILESO=C(COC(=O)CCCc1cccs1)Nc1ccc(F)c(F)c1
InChIInChI=1S/C16H15F2NO3S/c17-13-7-6-11(9-14(13)18)19-15(20)10-22-16(21)5-1-3-12-4-2-8-23-12/h2,4,6-9H,1,3,5,10H2,(H,19,20)
InChIKeyABLFVARACPCSQJ-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromoanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962756
[2-(3,4-difluoroanilino)-2-oxoethyl] thiophene-2-carboxylate
CID 3687826
N-(3-fluoro-4-methoxyphenyl)-4-thiophen-2-ylbutanamide
CID 47044022
[2-(2,5-difluoroanilino)-2-oxoethyl] 3-thiophen-2-ylpropanoate
CID 8529533
[2-(3,4-difluoroanilino)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 7808095
[2-(2-methylsulfanylanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962866
2-[bis(thiophen-2-ylmethyl)amino]-N-(3,4-difluorophenyl)acetamide
CID 8800785
N-[3-fluoro-4-[(S)-methylsulfinyl]phenyl]-4-thiophen-2-ylbutanamide
CID 124607455
N-[3-fluoro-4-[(R)-methylsulfinyl]phenyl]-4-thiophen-2-ylbutanamide
CID 124607454
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962575
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962482
[2-(2-ethoxyanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate
CID 7962812

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate (CID 7962789) is [2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate is O=C(COC(=O)CCCc1cccs1)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
The InChIKey is ABLFVARACPCSQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO3S/c17-13-7-6-11(9-14(13)18)19-15(20)10-22-16(21)5-1-3-12-4-2-8-23-12/h2,4,6-9H,1,3,5,10H2,(H,19,20).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate has a molecular weight of 339.36 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 4-thiophen-2-ylbutanoate is sourced from PubChem (CID 7962789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).