[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

C26H26N2O4S — CID 27800204

IUPAC[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)cc1
InChIInChI=1S/C26H26N2O4S/c1-3-28(4-2)26(31)20-10-12-21(13-11-20)27-24(29)18-32-25(30)17-15-22-14-16-23(33-22)19-8-6-5-7-9-19/h5-17H,3-4,18H2,1-2H3,(H,27,29)/b17-15+
InChIKeyUVOYNXBJGSIGFG-BMRADRMJSA-N
MW462.57 g/mol
LogP5.09
Rot. Bonds9

About [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (PubChem CID 27800204) has the molecular formula C26H26N2O4S and a molecular weight of 462.57 g/mol. Its IUPAC name is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
PubChem CID27800204
Molecular FormulaC26H26N2O4S
Molecular Weight462.57 g/mol
Exact Mass462.16
IUPAC Name[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
SMILESCCN(CC)C(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)cc1
InChIInChI=1S/C26H26N2O4S/c1-3-28(4-2)26(31)20-10-12-21(13-11-20)27-24(29)18-32-25(30)17-15-22-14-16-23(33-22)19-8-6-5-7-9-19/h5-17H,3-4,18H2,1-2H3,(H,27,29)/b17-15+
InChIKeyUVOYNXBJGSIGFG-BMRADRMJSA-N
XLogP5.09
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.57
LogP ≤ 55.09
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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Related Compounds

4-O-[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851851
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8650239
[2-(2-methylpropylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515818
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021412
[2-(benzylamino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515428
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663906
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515629
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515949
[2-(2-nitroanilino)-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8515749
4-O-[2-[3-(diethylcarbamoyl)anilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 9015295
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate
CID 8516293
(E)-N-(4-acetamidophenyl)-3-(5-phenylthiophen-2-yl)prop-2-enamide
CID 7667582

Frequently Asked Questions

What is the IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The IUPAC name of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate (CID 27800204) is [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate.
What is the SMILES notation for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The canonical SMILES for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is CCN(CC)C(=O)c1ccc(NC(=O)COC(=O)/C=C/c2ccc(-c3ccccc3)s2)cc1.
What is the InChIKey of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
The InChIKey is UVOYNXBJGSIGFG-BMRADRMJSA-N. The full InChI is InChI=1S/C26H26N2O4S/c1-3-28(4-2)26(31)20-10-12-21(13-11-20)27-24(29)18-32-25(30)17-15-22-14-16-23(33-22)19-8-6-5-7-9-19/h5-17H,3-4,18H2,1-2H3,(H,27,29)/b17-15+.
What are the key properties of [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate?
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate has a molecular weight of 462.57 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] (E)-3-(5-phenylthiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 27800204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).