(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide

C20H20N4O2S — CID 90541708

IUPAC(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O
InChIInChI=1S/C20H20N4O2S/c25-18(11-8-15-5-2-1-3-6-15)21-12-13-23-20(26)24(16-9-10-16)19(22-23)17-7-4-14-27-17/h1-8,11,14,16H,9-10,12-13H2,(H,21,25)/b11-8+
InChIKeyMUBKGMOEYHTABU-DHZHZOJOSA-N
MW380.47 g/mol
LogP2.94
Rot. Bonds7

About (E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide

(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide (PubChem CID 90541708) has the molecular formula C20H20N4O2S and a molecular weight of 380.47 g/mol. Its IUPAC name is (E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
PubChem CID90541708
Molecular FormulaC20H20N4O2S
Molecular Weight380.47 g/mol
Exact Mass380.13
IUPAC Name(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O
InChIInChI=1S/C20H20N4O2S/c25-18(11-8-15-5-2-1-3-6-15)21-12-13-23-20(26)24(16-9-10-16)19(22-23)17-7-4-14-27-17/h1-8,11,14,16H,9-10,12-13H2,(H,21,25)/b11-8+
InChIKeyMUBKGMOEYHTABU-DHZHZOJOSA-N
XLogP2.94
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[2-(4-methyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide
CID 71961233
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylpropanamide
CID 90541736
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclobutanecarboxamide
CID 90541780
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-2-methylbenzamide
CID 90541658
2-benzylsulfanyl-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]acetamide
CID 90541725
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-propan-2-ylurea
CID 90541844
1-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-(2-methylphenyl)urea
CID 90541851
1-cycloheptyl-3-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]urea
CID 90541855
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-methylthiophene-2-carboxamide
CID 90541798
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 90541702
(1S)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]cyclohex-3-ene-1-carboxamide
CID 97414176
N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-1-phenylmethanesulfonamide
CID 90542685

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide (CID 90541708) is (E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)NCCn1nc(-c2cccs2)n(C2CC2)c1=O.
What is the InChIKey of (E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide?
The InChIKey is MUBKGMOEYHTABU-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H20N4O2S/c25-18(11-8-15-5-2-1-3-6-15)21-12-13-23-20(26)24(16-9-10-16)19(22-23)17-7-4-14-27-17/h1-8,11,14,16H,9-10,12-13H2,(H,21,25)/b11-8+.
What are the key properties of (E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide?
(E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide has a molecular weight of 380.47 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-cyclopropyl-5-oxo-3-thiophen-2-yl-1,2,4-triazol-1-yl)ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 90541708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).