[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate

C20H20N2O6S — CID 8013449

IUPAC[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(SC#N)cc2C)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6S/c1-12-7-14(29-11-21)5-6-15(12)22-18(23)10-28-20(24)13-8-16(25-2)19(27-4)17(9-13)26-3/h5-9H,10H2,1-4H3,(H,22,23)
InChIKeyWIOHPHZVJNSFOJ-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.39
Rot. Bonds8

About [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate (PubChem CID 8013449) has the molecular formula C20H20N2O6S and a molecular weight of 416.46 g/mol. Its IUPAC name is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
PubChem CID8013449
Molecular FormulaC20H20N2O6S
Molecular Weight416.46 g/mol
Exact Mass416.10
IUPAC Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(SC#N)cc2C)cc(OC)c1OC
InChIInChI=1S/C20H20N2O6S/c1-12-7-14(29-11-21)5-6-15(12)22-18(23)10-28-20(24)13-8-16(25-2)19(27-4)17(9-13)26-3/h5-9H,10H2,1-4H3,(H,22,23)
InChIKeyWIOHPHZVJNSFOJ-UHFFFAOYSA-N
XLogP3.39
TPSA106.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619256
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838462
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-fluorobenzoate
CID 7864241
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663536
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110749
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820677
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018739
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507692
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7555372
[2-(2-bromo-4-thiocyanatoanilino)-2-oxoethyl] benzoate
CID 7868478
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681361
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983972

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate (CID 8013449) is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(SC#N)cc2C)cc(OC)c1OC.
What is the InChIKey of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
The InChIKey is WIOHPHZVJNSFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6S/c1-12-7-14(29-11-21)5-6-15(12)22-18(23)10-28-20(24)13-8-16(25-2)19(27-4)17(9-13)26-3/h5-9H,10H2,1-4H3,(H,22,23).
What are the key properties of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate?
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate has a molecular weight of 416.46 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 8013449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).