[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

C20H24N2O3S — CID 2413037

IUPAC[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCCN(c1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1)C(C)C
InChIInChI=1S/C20H24N2O3S/c1-4-22(15(2)3)17-9-7-16(8-10-17)21-19(23)14-25-20(24)12-11-18-6-5-13-26-18/h5-13,15H,4,14H2,1-3H3,(H,21,23)/b12-11+
InChIKeyBFDRYOWHEXYCIN-VAWYXSNFSA-N
MW372.49 g/mol
LogP4.18
Rot. Bonds8

About [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (PubChem CID 2413037) has the molecular formula C20H24N2O3S and a molecular weight of 372.49 g/mol. Its IUPAC name is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
PubChem CID2413037
Molecular FormulaC20H24N2O3S
Molecular Weight372.49 g/mol
Exact Mass372.15
IUPAC Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
SMILESCCN(c1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1)C(C)C
InChIInChI=1S/C20H24N2O3S/c1-4-22(15(2)3)17-9-7-16(8-10-17)21-19(23)14-25-20(24)12-11-18-6-5-13-26-18/h5-13,15H,4,14H2,1-3H3,(H,21,23)/b12-11+
InChIKeyBFDRYOWHEXYCIN-VAWYXSNFSA-N
XLogP4.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate (CID 2413037) is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate.
What is the SMILES notation for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The canonical SMILES for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is CCN(c1ccc(NC(=O)COC(=O)/C=C/c2cccs2)cc1)C(C)C.
What is the InChIKey of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
The InChIKey is BFDRYOWHEXYCIN-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H24N2O3S/c1-4-22(15(2)3)17-9-7-16(8-10-17)21-19(23)14-25-20(24)12-11-18-6-5-13-26-18/h5-13,15H,4,14H2,1-3H3,(H,21,23)/b12-11+.
What are the key properties of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate?
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate has a molecular weight of 372.49 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate is sourced from PubChem (CID 2413037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).