2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C23H18F2IN3OS — CID 3950696

IUPAC2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccc(SC(F)F)cc2)c(C)n1-c1ccc(I)cc1
InChIInChI=1S/C23H18F2IN3OS/c1-14-11-16(15(2)29(14)20-7-3-18(26)4-8-20)12-17(13-27)22(30)28-19-5-9-21(10-6-19)31-23(24)25/h3-12,23H,1-2H3,(H,28,30)
InChIKeyRWGXEFWAZGDDLS-UHFFFAOYSA-N
MW549.38 g/mol
LogP6.56
Rot. Bonds6

About 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 3950696) has the molecular formula C23H18F2IN3OS and a molecular weight of 549.38 g/mol. Its IUPAC name is 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID3950696
Molecular FormulaC23H18F2IN3OS
Molecular Weight549.38 g/mol
Exact Mass549.02
IUPAC Name2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCc1cc(C=C(C#N)C(=O)Nc2ccc(SC(F)F)cc2)c(C)n1-c1ccc(I)cc1
InChIInChI=1S/C23H18F2IN3OS/c1-14-11-16(15(2)29(14)20-7-3-18(26)4-8-20)12-17(13-27)22(30)28-19-5-9-21(10-6-19)31-23(24)25/h3-12,23H,1-2H3,(H,28,30)
InChIKeyRWGXEFWAZGDDLS-UHFFFAOYSA-N
XLogP6.56
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.38
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-phenylprop-2-enamide
CID 5134159
(Z)-2-cyano-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 2388853
2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-phenylprop-2-enamide
CID 3302202
2-cyano-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-fluorophenyl)prop-2-enamide
CID 2874115
(E)-2-cyano-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 6091445
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 126011231
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21234271
2-cyano-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 3340106
(E)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 126384231
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-(2,5-dimethylphenyl)prop-2-enamide
CID 6038822
(E)-2-cyano-3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 1252492
methyl 4-[3-[(Z)-2-cyano-3-(4-fluoroanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1351473

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 3950696) is 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2ccc(SC(F)F)cc2)c(C)n1-c1ccc(I)cc1.
What is the InChIKey of 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is RWGXEFWAZGDDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2IN3OS/c1-14-11-16(15(2)29(14)20-7-3-18(26)4-8-20)12-17(13-27)22(30)28-19-5-9-21(10-6-19)31-23(24)25/h3-12,23H,1-2H3,(H,28,30).
What are the key properties of 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 549.38 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 3950696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).