2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C31H29Cl3N4O3S — CID 124600253

About 2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 124600253) has the molecular formula C31H29Cl3N4O3S and a molecular weight of 644.02 g/mol. Its IUPAC name is 2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 124600253
• Molecular Formula: C31H29Cl3N4O3S
• Molecular Weight: 644.02 g/mol
• Exact Mass: 642.10
• IUPAC Name: 2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N\NC(=O)COc4cc(Cl)cc(Cl)c4Cl)c3C)sc3c2CCCC3)cc1
• InChI: InChI=1S/C31H29Cl3N4O3S/c1-17-8-10-22(11-9-17)36-30(40)28-23-6-4-5-7-26(23)42-31(28)38-18(2)12-20(19(38)3)15-35-37-27(39)16-41-25-14-21(32)13-24(33)29(25)34/h8-15H,4-7,16H2,1-3H3,(H,36,40)(H,37,39)/b35-15-
• InChIKey: ZFDMGDZTZGURKD-BYDMSBDESA-N
• XLogP: 8.08
• TPSA: 84.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.02
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 124600253) is 2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(-n3c(C)cc(/C=N\NC(=O)COc4cc(Cl)cc(Cl)c4Cl)c3C)sc3c2CCCC3)cc1.

What is the InChIKey of 2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is ZFDMGDZTZGURKD-BYDMSBDESA-N. The full InChI is InChI=1S/C31H29Cl3N4O3S/c1-17-8-10-22(11-9-17)36-30(40)28-23-6-4-5-7-26(23)42-31(28)38-18(2)12-20(19(38)3)15-35-37-27(39)16-41-25-14-21(32)13-24(33)29(25)34/h8-15H,4-7,16H2,1-3H3,(H,36,40)(H,37,39)/b35-15-.

What are the key properties of 2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 644.02 g/mol, XLogP of 8.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,5-dimethyl-3-[(Z)-[[2-(2,3,5-trichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 124600253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).