[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate

C22H24N2O4S — CID 4298194

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C22H24N2O4S/c1-2-3-4-5-16-6-8-17(9-7-16)19(25)10-11-21(27)28-15-20(26)24-22-18(14-23)12-13-29-22/h6-9,12-13H,2-5,10-11,15H2,1H3,(H,24,26)
InChIKeyCLPAAUFGGDITIZ-UHFFFAOYSA-N
MW412.51 g/mol
LogP4.50
Rot. Bonds11

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate (PubChem CID 4298194) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
PubChem CID4298194
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
SMILESCCCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2sccc2C#N)cc1
InChIInChI=1S/C22H24N2O4S/c1-2-3-4-5-16-6-8-17(9-7-16)19(25)10-11-21(27)28-15-20(26)24-22-18(14-23)12-13-29-22/h6-9,12-13H,2-5,10-11,15H2,1H3,(H,24,26)
InChIKeyCLPAAUFGGDITIZ-UHFFFAOYSA-N
XLogP4.50
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)propanoate
CID 8552867
[2-(4-ethylanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198194
[2-(carbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198067
[2-(ethylcarbamoylamino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 7198076
ethyl 4-oxo-4-(4-pentylphenyl)butanoate
CID 24727550
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 4969587
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-oxo-4-(4-pentylphenyl)butanoate
CID 42981679
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7968819
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-(2-propoxyphenoxy)acetate
CID 7791120
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8855148
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 2-[(4-methoxybenzoyl)amino]acetate
CID 8788004
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-(4-acetyl-5-methylfuran-2-yl)propanoate
CID 40764807

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate (CID 4298194) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate is CCCCCc1ccc(C(=O)CCC(=O)OCC(=O)Nc2sccc2C#N)cc1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
The InChIKey is CLPAAUFGGDITIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-2-3-4-5-16-6-8-17(9-7-16)19(25)10-11-21(27)28-15-20(26)24-22-18(14-23)12-13-29-22/h6-9,12-13H,2-5,10-11,15H2,1H3,(H,24,26).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 4-oxo-4-(4-pentylphenyl)butanoate has a molecular weight of 412.51 g/mol, XLogP of 4.50, 11 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] 4-oxo-4-(4-pentylphenyl)butanoate is sourced from PubChem (CID 4298194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).