(E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide

C21H22N2O5S2 — CID 31833911

IUPAC(E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)N(Cc2ccco2)Cc2cccs2)ccc1OC
InChIInChI=1S/C21H22N2O5S2/c1-22-30(25,26)20-13-16(7-9-19(20)27-2)8-10-21(24)23(14-17-5-3-11-28-17)15-18-6-4-12-29-18/h3-13,22H,14-15H2,1-2H3/b10-8+
InChIKeyVZSTTZQGRUAYGW-CSKARUKUSA-N
MW446.55 g/mol
LogP3.50
Rot. Bonds9

About (E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide

(E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide (PubChem CID 31833911) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is (E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
PubChem CID31833911
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name(E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
SMILESCNS(=O)(=O)c1cc(/C=C/C(=O)N(Cc2ccco2)Cc2cccs2)ccc1OC
InChIInChI=1S/C21H22N2O5S2/c1-22-30(25,26)20-13-16(7-9-19(20)27-2)8-10-21(24)23(14-17-5-3-11-28-17)15-18-6-4-12-29-18/h3-13,22H,14-15H2,1-2H3/b10-8+
InChIKeyVZSTTZQGRUAYGW-CSKARUKUSA-N
XLogP3.50
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 134059271
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 8850492
(Z)-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)but-2-enamide
CID 71627874
3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]prop-2-enamide
CID 78794176
3-ethoxy-N-(furan-2-ylmethyl)-4-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 31833854
(E)-N-(furan-2-ylmethyl)-3-(2-methyl-1,3-thiazol-4-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 16617006
N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)-2-(2,3,4-trimethoxyphenyl)acetamide
CID 18090197
(E)-N-prop-2-enyl-N-(thiophen-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 51189835
(E)-3-(3,4-diethoxyphenyl)-N-ethyl-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 55373046
[2-oxo-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethyl] (E)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]prop-2-enoate
CID 55371116
2,2,2-trifluoro-N-(furan-2-ylmethyl)-N-(thiophen-2-ylmethyl)acetamide
CID 63374843
(E)-3-(3-methoxyphenyl)-N-[(2-methoxyphenyl)methyl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 8700034

Frequently Asked Questions

What is the IUPAC name of (E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide (CID 31833911) is (E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide is CNS(=O)(=O)c1cc(/C=C/C(=O)N(Cc2ccco2)Cc2cccs2)ccc1OC.
What is the InChIKey of (E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
The InChIKey is VZSTTZQGRUAYGW-CSKARUKUSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-22-30(25,26)20-13-16(7-9-19(20)27-2)8-10-21(24)23(14-17-5-3-11-28-17)15-18-6-4-12-29-18/h3-13,22H,14-15H2,1-2H3/b10-8+.
What are the key properties of (E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide?
(E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide has a molecular weight of 446.55 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(furan-2-ylmethyl)-3-[4-methoxy-3-(methylsulfamoyl)phenyl]-N-(thiophen-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 31833911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).