2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C19H20N4O3S — CID 5126656

IUPAC2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(C=NNC(=O)CC#N)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C19H20N4O3S/c1-11-9-13(10-21-22-16(24)7-8-20)12(2)23(11)18-17(19(25)26)14-5-3-4-6-15(14)27-18/h9-10H,3-7H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyZCHGEJHIZQVZAZ-UHFFFAOYSA-N
MW384.46 g/mol
LogP3.10
Rot. Bonds5

About 2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 5126656) has the molecular formula C19H20N4O3S and a molecular weight of 384.46 g/mol. Its IUPAC name is 2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID5126656
Molecular FormulaC19H20N4O3S
Molecular Weight384.46 g/mol
Exact Mass384.13
IUPAC Name2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(C=NNC(=O)CC#N)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C19H20N4O3S/c1-11-9-13(10-21-22-16(24)7-8-20)12(2)23(11)18-17(19(25)26)14-5-3-4-6-15(14)27-18/h9-10H,3-7H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyZCHGEJHIZQVZAZ-UHFFFAOYSA-N
XLogP3.10
TPSA107.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 3961758
2-[2,5-dimethyl-3-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4261508
2-[3-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126390511
2-[3-[(Z)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 6103632
2-[2,5-dimethyl-3-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 6050246
2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126390174
2-cyano-N-[(Z)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 92850902
2-[3-(1,3-benzodioxol-5-yliminomethyl)-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126390483
2-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126235141
2-[3-[(4-methoxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126388984
ethyl 2-[3-[(E)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5344623
N-[(E)-[1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-(2,5-dimethylpyrrol-1-yl)benzamide
CID 126005630

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 5126656) is 2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1cc(C=NNC(=O)CC#N)c(C)n1-c1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is ZCHGEJHIZQVZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O3S/c1-11-9-13(10-21-22-16(24)7-8-20)12(2)23(11)18-17(19(25)26)14-5-3-4-6-15(14)27-18/h9-10H,3-7H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 384.46 g/mol, XLogP of 3.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 5126656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).