3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

C20H18ClN5O3S2 — CID 171332283

IUPAC3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCc1ccc(Cl)cc1-n1c(C)cc(C=C(C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)c1C
InChIInChI=1S/C20H18ClN5O3S2/c1-11-5-6-16(21)9-17(11)26-12(2)7-14(13(26)3)8-15(10-22)18(27)23-19-24-20(25-30-19)31(4,28)29/h5-9H,1-4H3,(H,23,24,25,27)
InChIKeyIVUILOWDIGJNAV-UHFFFAOYSA-N
MW475.98 g/mol
LogP3.86
Rot. Bonds5

About 3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide

3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (PubChem CID 171332283) has the molecular formula C20H18ClN5O3S2 and a molecular weight of 475.98 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
PubChem CID171332283
Molecular FormulaC20H18ClN5O3S2
Molecular Weight475.98 g/mol
Exact Mass475.05
IUPAC Name3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
SMILESCc1ccc(Cl)cc1-n1c(C)cc(C=C(C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)c1C
InChIInChI=1S/C20H18ClN5O3S2/c1-11-5-6-16(21)9-17(11)26-12(2)7-14(13(26)3)8-15(10-22)18(27)23-19-24-20(25-30-19)31(4,28)29/h5-9H,1-4H3,(H,23,24,25,27)
InChIKeyIVUILOWDIGJNAV-UHFFFAOYSA-N
XLogP3.86
TPSA117.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.98
LogP ≤ 53.86
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'}

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Related Compounds

(Z)-2-cyano-3-[1-(2,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910465
(Z)-3-[1-(5-chloro-2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170910173
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
2-cyano-3-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332628
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(2-methylpropylsulfonyl)-1,2,4-thiadiazol-5-yl]prop-2-enamide
CID 170911926
(Z)-2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170912466
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-(3,5-dichloro-4-hydroxyphenyl)-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170917077
(Z)-3-[5-(3-chloro-4-methylphenyl)furan-2-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 170916986
2-cyano-3-[1-(4-ethoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(3-propan-2-ylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332625
2-[3-[3-(5-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 3580273
3-[4-[2-(4-chloro-3-methylphenoxy)ethoxy]phenyl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide
CID 171332102

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The IUPAC name of 3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide (CID 171332283) is 3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide.
What is the SMILES notation for 3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The canonical SMILES for 3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is Cc1ccc(Cl)cc1-n1c(C)cc(C=C(C#N)C(=O)Nc2nc(S(C)(=O)=O)ns2)c1C.
What is the InChIKey of 3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
The InChIKey is IVUILOWDIGJNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S2/c1-11-5-6-16(21)9-17(11)26-12(2)7-14(13(26)3)8-15(10-22)18(27)23-19-24-20(25-30-19)31(4,28)29/h5-9H,1-4H3,(H,23,24,25,27).
What are the key properties of 3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide?
3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide has a molecular weight of 475.98 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-methylsulfonyl-1,2,4-thiadiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 171332283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).