[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate

C25H27N3O4S — CID 30118695

IUPAC[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1)C(C)C
InChIInChI=1S/C25H27N3O4S/c1-4-28(17(2)3)21-13-11-19(12-14-21)26-23(29)16-32-25(31)18-7-9-20(10-8-18)27-24(30)22-6-5-15-33-22/h5-15,17H,4,16H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyXBPFRSLORKXRGL-UHFFFAOYSA-N
MW465.58 g/mol
LogP5.03
Rot. Bonds9

About [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate

[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate (PubChem CID 30118695) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate.

Molecular Properties

Compound Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
PubChem CID30118695
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
SMILESCCN(c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1)C(C)C
InChIInChI=1S/C25H27N3O4S/c1-4-28(17(2)3)21-13-11-19(12-14-21)26-23(29)16-32-25(31)18-7-9-20(10-8-18)27-24(30)22-6-5-15-33-22/h5-15,17H,4,16H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyXBPFRSLORKXRGL-UHFFFAOYSA-N
XLogP5.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.58
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate with MolForge

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Related Compounds

[2-[di(propan-2-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815212
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 3683660
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(dimethylsulfamoyl)benzoate
CID 55316710
ethyl 2-[[2-[4-(thiophene-2-carbonylamino)benzoyl]oxyacetyl]amino]benzoate
CID 43029129
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 46519873
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815244
[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 18202688
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 27541943
2-methylprop-2-enyl 4-(thiophene-2-carbonylamino)benzoate
CID 18122532
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535814
2-(diethylamino)ethyl 4-(thiophene-2-carbonylamino)benzoate
CID 4164579
methyl 4-[[2-[(2R)-3-methyl-2-(thiophene-2-carbonylamino)butanoyl]oxyacetyl]amino]benzoate
CID 8556854

Frequently Asked Questions

What is the IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The IUPAC name of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate (CID 30118695) is [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate.
What is the SMILES notation for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The canonical SMILES for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate is CCN(c1ccc(NC(=O)COC(=O)c2ccc(NC(=O)c3cccs3)cc2)cc1)C(C)C.
What is the InChIKey of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
The InChIKey is XBPFRSLORKXRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-4-28(17(2)3)21-13-11-19(12-14-21)26-23(29)16-32-25(31)18-7-9-20(10-8-18)27-24(30)22-6-5-15-33-22/h5-15,17H,4,16H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate?
[2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate has a molecular weight of 465.58 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[ethyl(propan-2-yl)amino]anilino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate is sourced from PubChem (CID 30118695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).