[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C17H17NO3S — CID 2371634

IUPAC[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2cccs2)c(C)c1
InChIInChI=1S/C17H17NO3S/c1-12-5-7-15(13(2)10-12)18-16(19)11-21-17(20)8-6-14-4-3-9-22-14/h3-10H,11H2,1-2H3,(H,18,19)/b8-6+
InChIKeyMMSCOLXRTSITON-SOFGYWHQSA-N
MW315.39 g/mol
LogP3.56
Rot. Bonds5

About [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2371634) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2371634
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2cccs2)c(C)c1
InChIInChI=1S/C17H17NO3S/c1-12-5-7-15(13(2)10-12)18-16(19)11-21-17(20)8-6-14-4-3-9-22-14/h3-10H,11H2,1-2H3,(H,18,19)/b8-6+
InChIKeyMMSCOLXRTSITON-SOFGYWHQSA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2371634) is [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is Cc1ccc(NC(=O)COC(=O)/C=C/c2cccs2)c(C)c1.
What is the InChIKey of [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is MMSCOLXRTSITON-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-5-7-15(13(2)10-12)18-16(19)11-21-17(20)8-6-14-4-3-9-22-14/h3-10H,11H2,1-2H3,(H,18,19)/b8-6+.
What are the key properties of [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 315.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dimethylanilino)-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2371634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).