4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid

C21H19N3O2S — CID 1277785

IUPAC4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
SMILESCc1sc(-n2c(C)cc(/C=N/c3ccc(C(=O)O)cc3)c2C)c(C#N)c1C
InChIInChI=1S/C21H19N3O2S/c1-12-9-17(11-23-18-7-5-16(6-8-18)21(25)26)14(3)24(12)20-19(10-22)13(2)15(4)27-20/h5-9,11H,1-4H3,(H,25,26)/b23-11+
InChIKeyVURWGBKUWLCIJP-FOKLQQMPSA-N
MW377.47 g/mol
LogP5.09
Rot. Bonds4

About 4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid

4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid (PubChem CID 1277785) has the molecular formula C21H19N3O2S and a molecular weight of 377.47 g/mol. Its IUPAC name is 4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid.

Molecular Properties

Compound Name4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
PubChem CID1277785
Molecular FormulaC21H19N3O2S
Molecular Weight377.47 g/mol
Exact Mass377.12
IUPAC Name4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
SMILESCc1sc(-n2c(C)cc(/C=N/c3ccc(C(=O)O)cc3)c2C)c(C#N)c1C
InChIInChI=1S/C21H19N3O2S/c1-12-9-17(11-23-18-7-5-16(6-8-18)21(25)26)14(3)24(12)20-19(10-22)13(2)15(4)27-20/h5-9,11H,1-4H3,(H,25,26)/b23-11+
InChIKeyVURWGBKUWLCIJP-FOKLQQMPSA-N
XLogP5.09
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 5346476
4-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid
CID 94845447
4-cyano-N-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-fluorobenzamide
CID 4234264
2-[3-[(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 3719560
phenyl 2-acetylsulfanyl-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 126614911
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
2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126390174
2-[3-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2,5-dimethylpyrrol-1-yl]-4,5-dimethylthiophene-3-carboxylic acid
CID 6456630
1-[4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]phenyl]ethanone
CID 780818
2-[3-[(4-methoxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126388984
2-[2,5-dimethyl-3-[(Z)-(1-methyl-2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-4,5-dimethylthiophene-3-carbonitrile
CID 126001647
(E)-2-cyano-3-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 126210647

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid?
The IUPAC name of 4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid (CID 1277785) is 4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid.
What is the SMILES notation for 4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid?
The canonical SMILES for 4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid is Cc1sc(-n2c(C)cc(/C=N/c3ccc(C(=O)O)cc3)c2C)c(C#N)c1C.
What is the InChIKey of 4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid?
The InChIKey is VURWGBKUWLCIJP-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H19N3O2S/c1-12-9-17(11-23-18-7-5-16(6-8-18)21(25)26)14(3)24(12)20-19(10-22)13(2)15(4)27-20/h5-9,11H,1-4H3,(H,25,26)/b23-11+.
What are the key properties of 4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid?
4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid has a molecular weight of 377.47 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoic acid is sourced from PubChem (CID 1277785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).