[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate

C24H25N3O6S — CID 42106461

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C24H25N3O6S/c1-2-32-23(30)11-6-12-26-21(28)15-33-24(31)19-9-3-4-10-20(19)34-16-22(29)27-18-8-5-7-17(13-18)14-25/h3-5,7-10,13H,2,6,11-12,15-16H2,1H3,(H,26,28)(H,27,29)
InChIKeyQEXHEEJPQOKRPN-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.91
Rot. Bonds12

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (PubChem CID 42106461) has the molecular formula C24H25N3O6S and a molecular weight of 483.55 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
PubChem CID42106461
Molecular FormulaC24H25N3O6S
Molecular Weight483.55 g/mol
Exact Mass483.15
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C24H25N3O6S/c1-2-32-23(30)11-6-12-26-21(28)15-33-24(31)19-9-3-4-10-20(19)34-16-22(29)27-18-8-5-7-17(13-18)14-25/h3-5,7-10,13H,2,6,11-12,15-16H2,1H3,(H,26,28)(H,27,29)
InChIKeyQEXHEEJPQOKRPN-UHFFFAOYSA-N
XLogP2.91
TPSA134.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106602
ethyl 4-[[2-(3-cyanoanilino)-2-oxoethyl]amino]butanoate
CID 60648303
[2-(4-fluorophenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42106587
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 42970808
2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanyl-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 9224561
2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504972
ethyl 2-[4-(3-cyanoanilino)-4-oxobutyl]sulfanylacetate
CID 43618394
N-butan-2-yl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 78773836
(1-cyanoindolizin-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 16616552
[2-(3-cyanoanilino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7152462
(5-phenyl-1,3-oxazol-2-yl)methyl 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate
CID 16507345
[2-(3-fluoroanilino)-2-oxoethyl] 2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanylbenzoate
CID 29142837

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate (CID 42106461) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is CCOC(=O)CCCNC(=O)COC(=O)c1ccccc1SCC(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
The InChIKey is QEXHEEJPQOKRPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O6S/c1-2-32-23(30)11-6-12-26-21(28)15-33-24(31)19-9-3-4-10-20(19)34-16-22(29)27-18-8-5-7-17(13-18)14-25/h3-5,7-10,13H,2,6,11-12,15-16H2,1H3,(H,26,28)(H,27,29).
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate has a molecular weight of 483.55 g/mol, XLogP of 2.91, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzoate is sourced from PubChem (CID 42106461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).