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

C21H21N5O4S2 — CID 171332999

IUPAC2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2cc(C)n(-c3cccc(OC)c3)c2C)s1
InChIInChI=1S/C21H21N5O4S2/c1-5-32(28,29)21-25-24-20(31-21)23-19(27)16(12-22)10-15-9-13(2)26(14(15)3)17-7-6-8-18(11-17)30-4/h6-11H,5H2,1-4H3,(H,23,24,27)
InChIKeyKSBBYPFCEVKYMR-UHFFFAOYSA-N
MW471.56 g/mol
LogP3.29
Rot. Bonds7

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

2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 171332999) has the molecular formula C21H21N5O4S2 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID171332999
Molecular FormulaC21H21N5O4S2
Molecular Weight471.56 g/mol
Exact Mass471.10
IUPAC Name2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2cc(C)n(-c3cccc(OC)c3)c2C)s1
InChIInChI=1S/C21H21N5O4S2/c1-5-32(28,29)21-25-24-20(31-21)23-19(27)16(12-22)10-15-9-13(2)26(14(15)3)17-7-6-8-18(11-17)30-4/h6-11H,5H2,1-4H3,(H,23,24,27)
InChIKeyKSBBYPFCEVKYMR-UHFFFAOYSA-N
XLogP3.29
TPSA126.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332990
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-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]prop-2-enamide
CID 171332945
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
2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 171333469
2-cyano-3-[1-(2,4-dimethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-ethylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332452
(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-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 1351431
2-cyano-3-[1-(3-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 4318472
(Z)-2-cyano-3-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 170914281
(E)-2-cyano-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
CID 126227234
2-cyano-3-[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 171332869

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of 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) is 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is CCS(=O)(=O)c1nnc(NC(=O)C(C#N)=Cc2cc(C)n(-c3cccc(OC)c3)c2C)s1.
What is the InChIKey of 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is KSBBYPFCEVKYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4S2/c1-5-32(28,29)21-25-24-20(31-21)23-19(27)16(12-22)10-15-9-13(2)26(14(15)3)17-7-6-8-18(11-17)30-4/h6-11H,5H2,1-4H3,(H,23,24,27).
What are the key properties of 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 471.56 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 171332999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).