2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid

C22H19FN2O2S — CID 6456630

IUPAC2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(-n2c(C)cc(/C=C(\C#N)c3ccc(F)cc3)c2C)c(C(=O)O)c1C
InChIInChI=1S/C22H19FN2O2S/c1-12-9-17(10-18(11-24)16-5-7-19(23)8-6-16)14(3)25(12)21-20(22(26)27)13(2)15(4)28-21/h5-10H,1-4H3,(H,26,27)/b18-10+
InChIKeyHMSYUNZXDWIYPZ-VCHYOVAHSA-N
MW394.47 g/mol
LogP5.67
Rot. Bonds4

About 2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid

2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid (PubChem CID 6456630) has the molecular formula C22H19FN2O2S and a molecular weight of 394.47 g/mol. Its IUPAC name is 2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid
PubChem CID6456630
Molecular FormulaC22H19FN2O2S
Molecular Weight394.47 g/mol
Exact Mass394.12
IUPAC Name2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid
SMILESCc1sc(-n2c(C)cc(/C=C(\C#N)c3ccc(F)cc3)c2C)c(C(=O)O)c1C
InChIInChI=1S/C22H19FN2O2S/c1-12-9-17(10-18(11-24)16-5-7-19(23)8-6-16)14(3)25(12)21-20(22(26)27)13(2)15(4)28-21/h5-10H,1-4H3,(H,26,27)/b18-10+
InChIKeyHMSYUNZXDWIYPZ-VCHYOVAHSA-N
XLogP5.67
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.47
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 3115768
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 124523192
4-[(E)-1-cyano-2-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]ethenyl]benzoic acid
CID 2234708
3-[1-(2-ethyl-6-methylphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 23939266
4-[2-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-cyanoethenyl]benzoic acid
CID 5111642
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
4-[1-cyano-2-[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]ethenyl]benzoic acid
CID 4043017
(E)-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375096
N-[5-[1-cyano-2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]ethenyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 3780090
4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
CID 1277785
methyl 2-[3-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylate
CID 126200090
(Z)-3-[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374782

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid?
The IUPAC name of 2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid (CID 6456630) is 2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid is Cc1sc(-n2c(C)cc(/C=C(\C#N)c3ccc(F)cc3)c2C)c(C(=O)O)c1C.
What is the InChIKey of 2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid?
The InChIKey is HMSYUNZXDWIYPZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C22H19FN2O2S/c1-12-9-17(10-18(11-24)16-5-7-19(23)8-6-16)14(3)25(12)21-20(22(26)27)13(2)15(4)28-21/h5-10H,1-4H3,(H,26,27)/b18-10+.
What are the key properties of 2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid?
2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid has a molecular weight of 394.47 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid is sourced from PubChem (CID 6456630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).