[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C21H17N3O4S — CID 9018739

IUPAC[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(SC#N)cc2C)cc1
InChIInChI=1S/C21H17N3O4S/c1-14-9-18(29-13-23)7-8-19(14)24-20(25)12-28-21(26)16(11-22)10-15-3-5-17(27-2)6-4-15/h3-10H,12H2,1-2H3,(H,24,25)/b16-10+
InChIKeyBTGISYKJOXFUJQ-MHWRWJLKSA-N
MW407.45 g/mol
LogP3.67
Rot. Bonds7

About [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 9018739) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID9018739
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(SC#N)cc2C)cc1
InChIInChI=1S/C21H17N3O4S/c1-14-9-18(29-13-23)7-8-19(14)24-20(25)12-28-21(26)16(11-22)10-15-3-5-17(27-2)6-4-15/h3-10H,12H2,1-2H3,(H,24,25)/b16-10+
InChIKeyBTGISYKJOXFUJQ-MHWRWJLKSA-N
XLogP3.67
TPSA112.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] (Z)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2381802
[2-(4-chloro-2-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537484
[2-(2-cyano-4-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506245
methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2516666
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
[2-(2-nitroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018695
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868289
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644972
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868175
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663536
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687
[2-(2-chloro-4-methylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537749

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 9018739) is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C(\C#N)C(=O)OCC(=O)Nc2ccc(SC#N)cc2C)cc1.
What is the InChIKey of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is BTGISYKJOXFUJQ-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-14-9-18(29-13-23)7-8-19(14)24-20(25)12-28-21(26)16(11-22)10-15-3-5-17(27-2)6-4-15/h3-10H,12H2,1-2H3,(H,24,25)/b16-10+.
What are the key properties of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 407.45 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9018739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).