ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate

C26H24N2O6S — CID 2892447

IUPACethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=Cc2cccs2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C26H24N2O6S/c1-3-33-25(31)17-7-11-19(12-8-17)27-23(29)22(16-21-6-5-15-35-21)24(30)28-20-13-9-18(10-14-20)26(32)34-4-2/h5-16H,3-4H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyXPSABHYCVPMSCP-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.76
Rot. Bonds9

About ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate

ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate (PubChem CID 2892447) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
PubChem CID2892447
Molecular FormulaC26H24N2O6S
Molecular Weight492.55 g/mol
Exact Mass492.14
IUPAC Nameethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=Cc2cccs2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1
InChIInChI=1S/C26H24N2O6S/c1-3-33-25(31)17-7-11-19(12-8-17)27-23(29)22(16-21-6-5-15-35-21)24(30)28-20-13-9-18(10-14-20)26(32)34-4-2/h5-16H,3-4H2,1-2H3,(H,27,29)(H,28,30)
InChIKeyXPSABHYCVPMSCP-UHFFFAOYSA-N
XLogP4.76
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate (CID 2892447) is ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=Cc2cccs2)C(=O)Nc2ccc(C(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
The InChIKey is XPSABHYCVPMSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-3-33-25(31)17-7-11-19(12-8-17)27-23(29)22(16-21-6-5-15-35-21)24(30)28-20-13-9-18(10-14-20)26(32)34-4-2/h5-16H,3-4H2,1-2H3,(H,27,29)(H,28,30).
What are the key properties of ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate?
ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate has a molecular weight of 492.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-ethoxycarbonylphenyl)carbamoyl]-3-thiophen-2-ylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 2892447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).