2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

C23H24N4O3S — CID 3961758

IUPAC2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(C=NNC(=O)Nc2ccccc2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C23H24N4O3S/c1-14-12-16(13-24-26-23(30)25-17-8-4-3-5-9-17)15(2)27(14)21-20(22(28)29)18-10-6-7-11-19(18)31-21/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,28,29)(H2,25,26,30)
InChIKeyMNGDRPSGSQUPHD-UHFFFAOYSA-N
MW436.54 g/mol
LogP4.89
Rot. Bonds5

About 2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid

2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 3961758) has the molecular formula C23H24N4O3S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
PubChem CID3961758
Molecular FormulaC23H24N4O3S
Molecular Weight436.54 g/mol
Exact Mass436.16
IUPAC Name2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
SMILESCc1cc(C=NNC(=O)Nc2ccccc2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
InChIInChI=1S/C23H24N4O3S/c1-14-12-16(13-24-26-23(30)25-17-8-4-3-5-9-17)15(2)27(14)21-20(22(28)29)18-10-6-7-11-19(18)31-21/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,28,29)(H2,25,26,30)
InChIKeyMNGDRPSGSQUPHD-UHFFFAOYSA-N
XLogP4.89
TPSA95.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(thiophene-2-carbonylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 4261508
2-[2,5-dimethyl-3-(phenyliminomethyl)pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126390174
2-[3-[[(2-cyanoacetyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 5126656
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-chloro-N-[[2,5-dimethyl-1-[3-(phenylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyrrol-3-yl]methylideneamino]pyridine-3-carboxamide
CID 3300926
2-[3-[(E)-(1,1,2,2,3,3,3-heptafluoropropylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126043639
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
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
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-[3-[(Z)-[(3,4-dichlorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 124533988
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-[(4-methoxyphenyl)iminomethyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
CID 126388984

Frequently Asked Questions

What is the IUPAC name of 2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The IUPAC name of 2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (CID 3961758) is 2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.
What is the SMILES notation for 2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The canonical SMILES for 2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1cc(C=NNC(=O)Nc2ccccc2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2.
What is the InChIKey of 2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
The InChIKey is MNGDRPSGSQUPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3S/c1-14-12-16(13-24-26-23(30)25-17-8-4-3-5-9-17)15(2)27(14)21-20(22(28)29)18-10-6-7-11-19(18)31-21/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,28,29)(H2,25,26,30).
What are the key properties of 2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?
2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 436.54 g/mol, XLogP of 4.89, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,5-dimethyl-3-[(phenylcarbamoylhydrazinylidene)methyl]pyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 3961758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).