[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate

C22H18N2O4S — CID 7771198

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCc1cccc(COc2ccccc2C(=O)OCC(=O)Nc2sccc2C#N)c1
InChIInChI=1S/C22H18N2O4S/c1-15-5-4-6-16(11-15)13-27-19-8-3-2-7-18(19)22(26)28-14-20(25)24-21-17(12-23)9-10-29-21/h2-11H,13-14H2,1H3,(H,24,25)
InChIKeyPTRUWDOOWVZGEX-UHFFFAOYSA-N
MW406.46 g/mol
LogP4.30
Rot. Bonds7

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate (PubChem CID 7771198) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
PubChem CID7771198
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
SMILESCc1cccc(COc2ccccc2C(=O)OCC(=O)Nc2sccc2C#N)c1
InChIInChI=1S/C22H18N2O4S/c1-15-5-4-6-16(11-15)13-27-19-8-3-2-7-18(19)22(26)28-14-20(25)24-21-17(12-23)9-10-29-21/h2-11H,13-14H2,1H3,(H,24,25)
InChIKeyPTRUWDOOWVZGEX-UHFFFAOYSA-N
XLogP4.30
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771223
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 16593967
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 42979686
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 2500439
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-methylsulfinyl]benzoate
CID 11927035
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771214
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7399136
[2-[2-(furan-2-carbonyl)hydrazinyl]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate
CID 7771212
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(R)-ethylsulfinyl]benzoate
CID 11924968
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8596720
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820555
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8917922

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate (CID 7771198) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate is Cc1cccc(COc2ccccc2C(=O)OCC(=O)Nc2sccc2C#N)c1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
The InChIKey is PTRUWDOOWVZGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-15-5-4-6-16(11-15)13-27-19-8-3-2-7-18(19)22(26)28-14-20(25)24-21-17(12-23)9-10-29-21/h2-11H,13-14H2,1H3,(H,24,25).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate has a molecular weight of 406.46 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(3-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 7771198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).