methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

C20H19NO5S — CID 24555374

IUPACmethyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)N(Cc2ccco2)Cc2cccs2)oc1C
InChIInChI=1S/C20H19NO5S/c1-14-18(20(23)24-2)11-15(26-14)7-8-19(22)21(12-16-5-3-9-25-16)13-17-6-4-10-27-17/h3-11H,12-13H2,1-2H3/b8-7+
InChIKeyZXZYYLVLMKJCIA-BQYQJAHWSA-N
MW385.44 g/mol
LogP4.27
Rot. Bonds7

About methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate

methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (PubChem CID 24555374) has the molecular formula C20H19NO5S and a molecular weight of 385.44 g/mol. Its IUPAC name is methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
PubChem CID24555374
Molecular FormulaC20H19NO5S
Molecular Weight385.44 g/mol
Exact Mass385.10
IUPAC Namemethyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(/C=C/C(=O)N(Cc2ccco2)Cc2cccs2)oc1C
InChIInChI=1S/C20H19NO5S/c1-14-18(20(23)24-2)11-15(26-14)7-8-19(22)21(12-16-5-3-9-25-16)13-17-6-4-10-27-17/h3-11H,12-13H2,1-2H3/b8-7+
InChIKeyZXZYYLVLMKJCIA-BQYQJAHWSA-N
XLogP4.27
TPSA72.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate (CID 24555374) is methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(/C=C/C(=O)N(Cc2ccco2)Cc2cccs2)oc1C.
What is the InChIKey of methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
The InChIKey is ZXZYYLVLMKJCIA-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H19NO5S/c1-14-18(20(23)24-2)11-15(26-14)7-8-19(22)21(12-16-5-3-9-25-16)13-17-6-4-10-27-17/h3-11H,12-13H2,1-2H3/b8-7+.
What are the key properties of methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate?
methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-[furan-2-ylmethyl(thiophen-2-ylmethyl)amino]-3-oxoprop-1-enyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 24555374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).