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

C17H16BrNO3S — CID 7712603

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)/C=C/c2ccc(Br)s2)c1
InChIInChI=1S/C17H16BrNO3S/c1-11-3-4-12(2)14(9-11)19-16(20)10-22-17(21)8-6-13-5-7-15(18)23-13/h3-9H,10H2,1-2H3,(H,19,20)/b8-6+
InChIKeyBSSWKCNBQDKSFY-SOFGYWHQSA-N
MW394.29 g/mol
LogP4.32
Rot. Bonds5

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

[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 7712603) has the molecular formula C17H16BrNO3S and a molecular weight of 394.29 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID7712603
Molecular FormulaC17H16BrNO3S
Molecular Weight394.29 g/mol
Exact Mass393.00
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCc1ccc(C)c(NC(=O)COC(=O)/C=C/c2ccc(Br)s2)c1
InChIInChI=1S/C17H16BrNO3S/c1-11-3-4-12(2)14(9-11)19-16(20)10-22-17(21)8-6-13-5-7-15(18)23-13/h3-9H,10H2,1-2H3,(H,19,20)/b8-6+
InChIKeyBSSWKCNBQDKSFY-SOFGYWHQSA-N
XLogP4.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.29
LogP ≤ 54.32
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-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508343
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712524
[2-(2,6-difluoroanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712589
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8653663
(2-amino-2-oxoethyl) (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712568
[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-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623763
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 18231041
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-thiophen-3-ylprop-2-enoate
CID 7549846
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860744
[2-(2-chloroanilino)-2-oxoethyl] (E)-3-(2-bromo-4-methylphenyl)prop-2-enoate
CID 7881484

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate (CID 7712603) is [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is Cc1ccc(C)c(NC(=O)COC(=O)/C=C/c2ccc(Br)s2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is BSSWKCNBQDKSFY-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H16BrNO3S/c1-11-3-4-12(2)14(9-11)19-16(20)10-22-17(21)8-6-13-5-7-15(18)23-13/h3-9H,10H2,1-2H3,(H,19,20)/b8-6+.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 394.29 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 7712603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).