(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C17H18N4O3S2 — CID 19212509

IUPAC(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(SCC)s2)cc1OC
InChIInChI=1S/C17H18N4O3S2/c1-4-24-13-7-6-11(9-14(13)23-3)8-12(10-18)15(22)19-16-20-21-17(26-16)25-5-2/h6-9H,4-5H2,1-3H3,(H,19,20,22)/b12-8+
InChIKeyIRJICNQTCUWODE-XYOKQWHBSA-N
MW390.49 g/mol
LogP3.60
Rot. Bonds8

About (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 19212509) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID19212509
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(SCC)s2)cc1OC
InChIInChI=1S/C17H18N4O3S2/c1-4-24-13-7-6-11(9-14(13)23-3)8-12(10-18)15(22)19-16-20-21-17(26-16)25-5-2/h6-9H,4-5H2,1-3H3,(H,19,20,22)/b12-8+
InChIKeyIRJICNQTCUWODE-XYOKQWHBSA-N
XLogP3.60
TPSA97.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(5-butylsulfanyl-1,3,4-thiadiazol-2-yl)-2-cyano-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19227220
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)prop-2-enamide;N,N-dimethylformamide
CID 163342844
(E)-2-cyano-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 19212547
(E)-N-[5-[(4-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172999
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 2623318
(E)-2-cyano-N-(3,5-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172831
(E)-2-cyano-N-(2,5-dimethoxyphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172841
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19227203
(E)-N-(4-acetylphenyl)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 19172897
2-[[(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 19172858

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 19212509) is (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCOc1ccc(/C=C(\C#N)C(=O)Nc2nnc(SCC)s2)cc1OC.
What is the InChIKey of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is IRJICNQTCUWODE-XYOKQWHBSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-4-24-13-7-6-11(9-14(13)23-3)8-12(10-18)15(22)19-16-20-21-17(26-16)25-5-2/h6-9H,4-5H2,1-3H3,(H,19,20,22)/b12-8+.
What are the key properties of (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 390.49 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 19212509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).