ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate

C25H26N2O7S — CID 55369073

IUPACethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)CCCNC(=O)c1ccco1
InChIInChI=1S/C25H26N2O7S/c1-3-32-25(31)18-15-20(17-9-5-4-6-10-17)35-24(18)27-22(29)16(2)34-21(28)12-7-13-26-23(30)19-11-8-14-33-19/h4-6,8-11,14-16H,3,7,12-13H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyVODDBYDCZUVGNT-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.27
Rot. Bonds11

About ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate

ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate (PubChem CID 55369073) has the molecular formula C25H26N2O7S and a molecular weight of 498.56 g/mol. Its IUPAC name is ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate
PubChem CID55369073
Molecular FormulaC25H26N2O7S
Molecular Weight498.56 g/mol
Exact Mass498.15
IUPAC Nameethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)CCCNC(=O)c1ccco1
InChIInChI=1S/C25H26N2O7S/c1-3-32-25(31)18-15-20(17-9-5-4-6-10-17)35-24(18)27-22(29)16(2)34-21(28)12-7-13-26-23(30)19-11-8-14-33-19/h4-6,8-11,14-16H,3,7,12-13H2,1-2H3,(H,26,30)(H,27,29)
InChIKeyVODDBYDCZUVGNT-UHFFFAOYSA-N
XLogP4.27
TPSA123.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] furan-2-carboxylate
CID 7814107
ethyl 2-[2-(4-oxo-4-thiophen-2-ylbutanoyl)oxypropanoylamino]-5-phenylthiophene-3-carboxylate
CID 5213306
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 4043808
ethyl 2-[[(2S)-2-chloropropanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 2386073
[1-oxo-1-(1-phenylethylamino)propan-2-yl] 4-(furan-2-carbonylamino)butanoate
CID 55369027
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] oxane-4-carboxylate
CID 55375119
ethyl 5-phenyl-2-[[(2S)-2-[4-(trifluoromethoxy)benzoyl]oxypropanoyl]amino]thiophene-3-carboxylate
CID 2446084
ethyl 2-[[(2S)-2-methylpentanoyl]amino]-5-phenylthiophene-3-carboxylate
CID 92759942
[1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 5161161
[(2S)-1-[(3-ethoxycarbonyl-5-phenylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2092443
ethyl 2-[[2-[[(1S)-1-(furan-2-yl)ethyl]amino]acetyl]amino]-5-phenylthiophene-3-carboxylate
CID 8919074
ethyl 2-[(5-methoxy-5-oxopentanoyl)amino]-5-phenylthiophene-3-carboxylate
CID 46094676

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate (CID 55369073) is ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate is CCOC(=O)c1cc(-c2ccccc2)sc1NC(=O)C(C)OC(=O)CCCNC(=O)c1ccco1.
What is the InChIKey of ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate?
The InChIKey is VODDBYDCZUVGNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O7S/c1-3-32-25(31)18-15-20(17-9-5-4-6-10-17)35-24(18)27-22(29)16(2)34-21(28)12-7-13-26-23(30)19-11-8-14-33-19/h4-6,8-11,14-16H,3,7,12-13H2,1-2H3,(H,26,30)(H,27,29).
What are the key properties of ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate?
ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate has a molecular weight of 498.56 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(furan-2-carbonylamino)butanoyloxy]propanoylamino]-5-phenylthiophene-3-carboxylate is sourced from PubChem (CID 55369073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).