(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide

C20H23N3O3S2 — CID 55336620

IUPAC(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2sc(C)c(C)c2C#N)cc1
InChIInChI=1S/C20H23N3O3S2/c1-5-23(6-2)28(25,26)17-10-7-16(8-11-17)9-12-19(24)22-20-18(13-21)14(3)15(4)27-20/h7-12H,5-6H2,1-4H3,(H,22,24)/b12-9+
InChIKeyFQNXLPXAVCXAEJ-FMIVXFBMSA-N
MW417.56 g/mol
LogP3.92
Rot. Bonds7

About (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide

(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide (PubChem CID 55336620) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
PubChem CID55336620
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
SMILESCCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2sc(C)c(C)c2C#N)cc1
InChIInChI=1S/C20H23N3O3S2/c1-5-23(6-2)28(25,26)17-10-7-16(8-11-17)9-12-19(24)22-20-18(13-21)14(3)15(4)27-20/h7-12H,5-6H2,1-4H3,(H,22,24)/b12-9+
InChIKeyFQNXLPXAVCXAEJ-FMIVXFBMSA-N
XLogP3.92
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-N,N-diethyl-3-methyl-5-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]thiophene-2-carboxamide
CID 6064426
(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17444383
N-(3-cyanophenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 71904739
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-(4-fluorophenyl)prop-2-enamide
CID 1314257
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-(4-sulfamoylphenyl)prop-2-enamide
CID 24640586
3-[4-(diethylsulfamoyl)phenyl]-N-(2,6-difluorophenyl)prop-2-enamide
CID 75618954
3-[4-(diethylsulfamoyl)phenyl]-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 78783898
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide
CID 55336598
N-[4-(diethylsulfamoyl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1293099
(E)-N-(4-acetamido-3-methylphenyl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 46551494
(E)-N-[(2R)-butan-2-yl]-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide
CID 8712954
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 24641034

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide (CID 55336620) is (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide is CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)Nc2sc(C)c(C)c2C#N)cc1.
What is the InChIKey of (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
The InChIKey is FQNXLPXAVCXAEJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-5-23(6-2)28(25,26)17-10-7-16(8-11-17)9-12-19(24)22-20-18(13-21)14(3)15(4)27-20/h7-12H,5-6H2,1-4H3,(H,22,24)/b12-9+.
What are the key properties of (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide?
(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide has a molecular weight of 417.56 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-[4-(diethylsulfamoyl)phenyl]prop-2-enamide is sourced from PubChem (CID 55336620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).