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

C25H28N4O3S — CID 6103632

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

2-[3-[(Z)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid (PubChem CID 6103632) has the molecular formula C25H28N4O3S and a molecular weight of 464.59 g/mol. Its IUPAC name is 2-[3-[(Z)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• PubChem CID: 6103632
• Molecular Formula: C25H28N4O3S
• Molecular Weight: 464.59 g/mol
• Exact Mass: 464.19
• IUPAC Name: 2-[3-[(Z)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid
• SMILES: Cc1cc(/C=N\NC(=O)c2cccc(N(C)C)c2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2
• InChI: InChI=1S/C25H28N4O3S/c1-15-12-18(14-26-27-23(30)17-8-7-9-19(13-17)28(3)4)16(2)29(15)24-22(25(31)32)20-10-5-6-11-21(20)33-24/h7-9,12-14H,5-6,10-11H2,1-4H3,(H,27,30)(H,31,32)/b26-14-
• InChIKey: SSBBMYWFEDMVOQ-WGARJPEWSA-N
• XLogP: 4.56
• TPSA: 86.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.59
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(Z)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The IUPAC name of 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) is 2-[3-[(Z)-[[3-(dimethylamino)benzoyl]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-[(Z)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The canonical SMILES for 2-[3-[(Z)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is Cc1cc(/C=N\NC(=O)c2cccc(N(C)C)c2)c(C)n1-c1sc2c(c1C(=O)O)CCCC2.

What is the InChIKey of 2-[3-[(Z)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

The InChIKey is SSBBMYWFEDMVOQ-WGARJPEWSA-N. The full InChI is InChI=1S/C25H28N4O3S/c1-15-12-18(14-26-27-23(30)17-8-7-9-19(13-17)28(3)4)16(2)29(15)24-22(25(31)32)20-10-5-6-11-21(20)33-24/h7-9,12-14H,5-6,10-11H2,1-4H3,(H,27,30)(H,31,32)/b26-14-.

What are the key properties of 2-[3-[(Z)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid?

2-[3-[(Z)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid has a molecular weight of 464.59 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[[3-(dimethylamino)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylic acid is sourced from PubChem (CID 6103632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).