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

C24H24N4O6S — CID 6050246

About 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

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 (PubChem CID 6050246) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 6050246
• Molecular Formula: C24H24N4O6S
• Molecular Weight: 496.55 g/mol
• Exact Mass: 496.14
• IUPAC Name: 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
• SMILES: Cc1cc(/C=N\NC(=O)COc2ccccc2[N+](=O)[O-])c(C)n1-c1sc2c(c1C(=O)O)CCCC2
• InChI: InChI=1S/C24H24N4O6S/c1-14-11-16(12-25-26-21(29)13-34-19-9-5-4-8-18(19)28(32)33)15(2)27(14)23-22(24(30)31)17-7-3-6-10-20(17)35-23/h4-5,8-9,11-12H,3,6-7,10,13H2,1-2H3,(H,26,29)(H,30,31)/b25-12-
• InChIKey: IFCGMHNEBXIZBS-ROTLSHHCSA-N
• XLogP: 4.17
• TPSA: 136.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.55
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is Cc1cc(/C=N\NC(=O)COc2ccccc2[N+](=O)[O-])c(C)n1-c1sc2c(c1C(=O)O)CCCC2.

What is the InChIKey of 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?

The InChIKey is IFCGMHNEBXIZBS-ROTLSHHCSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-14-11-16(12-25-26-21(29)13-34-19-9-5-4-8-18(19)28(32)33)15(2)27(14)23-22(24(30)31)17-7-3-6-10-20(17)35-23/h4-5,8-9,11-12H,3,6-7,10,13H2,1-2H3,(H,26,29)(H,30,31)/b25-12-.

What are the key properties of 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?

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 has a molecular weight of 496.55 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 6050246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).