2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C22H23N5O3S2 — CID 171332990

IUPAC2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2cc(C)n(-c3cc(C)cc(C)c3)c2C)s1
InChIInChI=1S/C22H23N5O3S2/c1-6-32(29,30)22-26-25-21(31-22)24-20(28)18(12-23)11-17-10-15(4)27(16(17)5)19-8-13(2)7-14(3)9-19/h7-11H,6H2,1-5H3,(H,24,25,28)
InChIKeyVIUNFHDWZICEOG-UHFFFAOYSA-N
MW469.59 g/mol
LogP3.90
Rot. Bonds6

About 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 171332990) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID171332990
Molecular FormulaC22H23N5O3S2
Molecular Weight469.59 g/mol
Exact Mass469.12
IUPAC Name2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2cc(C)n(-c3cc(C)cc(C)c3)c2C)s1
InChIInChI=1S/C22H23N5O3S2/c1-6-32(29,30)22-26-25-21(31-22)24-20(28)18(12-23)11-17-10-15(4)27(16(17)5)19-8-13(2)7-14(3)9-19/h7-11H,6H2,1-5H3,(H,24,25,28)
InChIKeyVIUNFHDWZICEOG-UHFFFAOYSA-N
XLogP3.90
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 171332999
2-cyano-3-[1-(2-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332989
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 2873570
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-[5-(2-methylpropylsulfonyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 171333033
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911073
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 171332939
N-(4-chlorophenyl)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 2875852
(E)-2-cyano-N-(2,5-dimethylphenyl)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 6294016
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 170910930
(Z)-2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1352233
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 171332886
2-cyano-3-[1-(2,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332436

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 171332990) is 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is CCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2cc(C)n(-c3cc(C)cc(C)c3)c2C)s1.
What is the InChIKey of 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is VIUNFHDWZICEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c1-6-32(29,30)22-26-25-21(31-22)24-20(28)18(12-23)11-17-10-15(4)27(16(17)5)19-8-13(2)7-14(3)9-19/h7-11H,6H2,1-5H3,(H,24,25,28).
What are the key properties of 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 469.59 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 171332990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).