[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate

C21H22N2O5S — CID 8619256

IUPAC[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)OCC(=O)Nc2ccc(SC#N)cc2C)ccc1OC
InChIInChI=1S/C21H22N2O5S/c1-4-27-11-16-10-15(5-8-19(16)26-3)21(25)28-12-20(24)23-18-7-6-17(29-13-22)9-14(18)2/h5-10H,4,11-12H2,1-3H3,(H,23,24)
InChIKeyALOFJSMXCFFQRF-UHFFFAOYSA-N
MW414.48 g/mol
LogP3.91
Rot. Bonds9

About [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate

[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate (PubChem CID 8619256) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
PubChem CID8619256
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
SMILESCCOCc1cc(C(=O)OCC(=O)Nc2ccc(SC#N)cc2C)ccc1OC
InChIInChI=1S/C21H22N2O5S/c1-4-27-11-16-10-15(5-8-19(16)26-3)21(25)28-12-20(24)23-18-7-6-17(29-13-22)9-14(18)2/h5-10H,4,11-12H2,1-3H3,(H,23,24)
InChIKeyALOFJSMXCFFQRF-UHFFFAOYSA-N
XLogP3.91
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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] 3,4,5-trimethoxybenzoate
CID 8013449
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618904
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838462
[2-(4-carbamoylanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618837
[2-[[2-(dimethylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619530
(2-benzamido-2-oxoethyl) 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619174
[2-oxo-2-(propylcarbamoylamino)ethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8619206
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663536
ethyl 4-[[2-(4-methoxy-3-methylphenyl)acetyl]amino]-3-methylbenzoate
CID 100608391
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507692
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618711
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 2-chloro-6-fluorobenzoate
CID 7820677

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The IUPAC name of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate (CID 8619256) is [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate.
What is the SMILES notation for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The canonical SMILES for [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate is CCOCc1cc(C(=O)OCC(=O)Nc2ccc(SC#N)cc2C)ccc1OC.
What is the InChIKey of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
The InChIKey is ALOFJSMXCFFQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-4-27-11-16-10-15(5-8-19(16)26-3)21(25)28-12-20(24)23-18-7-6-17(29-13-22)9-14(18)2/h5-10H,4,11-12H2,1-3H3,(H,23,24).
What are the key properties of [2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate?
[2-(2-methyl-4-thiocyanatoanilino)-2-oxoethyl] 3-(ethoxymethyl)-4-methoxybenzoate has a molecular weight of 414.48 g/mol, XLogP of 3.91, 9 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] 3-(ethoxymethyl)-4-methoxybenzoate is sourced from PubChem (CID 8619256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).