(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C20H16N4O2S — CID 55810227

IUPAC(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)Nc1nnc(-c2ccccn2)s1
InChIInChI=1S/C20H16N4O2S/c1-2-16-14(13-7-3-4-9-17(13)26-16)10-11-18(25)22-20-24-23-19(27-20)15-8-5-6-12-21-15/h3-12H,2H2,1H3,(H,22,24,25)/b11-10+
InChIKeyLOVXIJKOCPTRBR-ZHACJKMWSA-N
MW376.44 g/mol
LogP4.56
Rot. Bonds5

About (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 55810227) has the molecular formula C20H16N4O2S and a molecular weight of 376.44 g/mol. Its IUPAC name is (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID55810227
Molecular FormulaC20H16N4O2S
Molecular Weight376.44 g/mol
Exact Mass376.10
IUPAC Name(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCc1oc2ccccc2c1/C=C/C(=O)Nc1nnc(-c2ccccn2)s1
InChIInChI=1S/C20H16N4O2S/c1-2-16-14(13-7-3-4-9-17(13)26-16)10-11-18(25)22-20-24-23-19(27-20)15-8-5-6-12-21-15/h3-12H,2H2,1H3,(H,22,24,25)/b11-10+
InChIKeyLOVXIJKOCPTRBR-ZHACJKMWSA-N
XLogP4.56
TPSA80.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.56
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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Related Compounds

(E)-N-(4-acetamidophenyl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 26273248
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-propylprop-2-enamide
CID 46532048
methyl N-[4-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]phenyl]carbamate
CID 55804926
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(2-methoxyphenyl)prop-2-enamide
CID 26687668
3-(methoxymethyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)-1-benzofuran-2-carboxamide
CID 55807334
(E)-3-(2,5-dichlorophenyl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 55810478
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(3-hydroxypropyl)prop-2-enamide
CID 78823120
(E)-N-(1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidin-6-yl)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enamide
CID 55457929
(E)-N-cyclopropyl-3-(2-ethyl-1-benzofuran-3-yl)-N-(1-pyridin-2-ylethyl)prop-2-enamide
CID 55812556
methyl (2S)-2-[[(E)-3-(2-ethyl-1-benzofuran-3-yl)prop-2-enoyl]amino]-3-hydroxypropanoate
CID 9085116
4-methyl-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)pentanamide
CID 47251913
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]prop-2-enamide
CID 94131112

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 55810227) is (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCc1oc2ccccc2c1/C=C/C(=O)Nc1nnc(-c2ccccn2)s1.
What is the InChIKey of (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is LOVXIJKOCPTRBR-ZHACJKMWSA-N. The full InChI is InChI=1S/C20H16N4O2S/c1-2-16-14(13-7-3-4-9-17(13)26-16)10-11-18(25)22-20-24-23-19(27-20)15-8-5-6-12-21-15/h3-12H,2H2,1H3,(H,22,24,25)/b11-10+.
What are the key properties of (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 376.44 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-ethyl-1-benzofuran-3-yl)-N-(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 55810227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).