N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide

C20H18N2O3S — CID 2179984

IUPACN-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H18N2O3S/c1-14-6-8-15(9-7-14)19(23)22-18(12-17-5-3-11-26-17)20(24)21-13-16-4-2-10-25-16/h2-12H,13H2,1H3,(H,21,24)(H,22,23)/b18-12+
InChIKeyXQLWRIXBAIAANL-LDADJPATSA-N
MW366.44 g/mol
LogP3.74
Rot. Bonds6

About N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide

N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (PubChem CID 2179984) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
PubChem CID2179984
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC NameN-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCc2ccco2)cc1
InChIInChI=1S/C20H18N2O3S/c1-14-6-8-15(9-7-14)19(23)22-18(12-17-5-3-11-26-17)20(24)21-13-16-4-2-10-25-16/h2-12H,13H2,1H3,(H,21,24)(H,22,23)/b18-12+
InChIKeyXQLWRIXBAIAANL-LDADJPATSA-N
XLogP3.74
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The IUPAC name of N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide (CID 2179984) is N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide.
What is the SMILES notation for N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The canonical SMILES for N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)N/C(=C/c2cccs2)C(=O)NCc2ccco2)cc1.
What is the InChIKey of N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
The InChIKey is XQLWRIXBAIAANL-LDADJPATSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-14-6-8-15(9-7-14)19(23)22-18(12-17-5-3-11-26-17)20(24)21-13-16-4-2-10-25-16/h2-12H,13H2,1H3,(H,21,24)(H,22,23)/b18-12+.
What are the key properties of N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide?
N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide has a molecular weight of 366.44 g/mol, XLogP of 3.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(furan-2-ylmethylamino)-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]-4-methylbenzamide is sourced from PubChem (CID 2179984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).