[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

C15H10BrF2NO3S — CID 7712589

IUPAC[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)s1)Nc1c(F)cccc1F
InChIInChI=1S/C15H10BrF2NO3S/c16-12-6-4-9(23-12)5-7-14(21)22-8-13(20)19-15-10(17)2-1-3-11(15)18/h1-7H,8H2,(H,19,20)/b7-5+
InChIKeyBKKLENKNRHLREN-FNORWQNLSA-N
MW402.22 g/mol
LogP3.98
Rot. Bonds5

About [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate

[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 7712589) has the molecular formula C15H10BrF2NO3S and a molecular weight of 402.22 g/mol. Its IUPAC name is [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID7712589
Molecular FormulaC15H10BrF2NO3S
Molecular Weight402.22 g/mol
Exact Mass400.95
IUPAC Name[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)s1)Nc1c(F)cccc1F
InChIInChI=1S/C15H10BrF2NO3S/c16-12-6-4-9(23-12)5-7-14(21)22-8-13(20)19-15-10(17)2-1-3-11(15)18/h1-7H,8H2,(H,19,20)/b7-5+
InChIKeyBKKLENKNRHLREN-FNORWQNLSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712524
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 8567306
(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712568
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881494
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 9059056
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712603
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515629
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 7812321
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623700
[2-(2,6-diethylanilino)-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7970793
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(4-bromophenyl)prop-2-enoate
CID 7486568
cyclopropane;methyl 3-(5-bromothiophen-2-yl)prop-2-enoate
CID 70627909

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (CID 7712589) is [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Br)s1)Nc1c(F)cccc1F.
What is the InChIKey of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is BKKLENKNRHLREN-FNORWQNLSA-N. The full InChI is InChI=1S/C15H10BrF2NO3S/c16-12-6-4-9(23-12)5-7-14(21)22-8-13(20)19-15-10(17)2-1-3-11(15)18/h1-7H,8H2,(H,19,20)/b7-5+.
What are the key properties of [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 402.22 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7712589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).