[4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate

C29H21Cl3N2O3S2 — CID 45128969

About [4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate

[4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate (PubChem CID 45128969) has the molecular formula C29H21Cl3N2O3S2 and a molecular weight of 615.99 g/mol. Its IUPAC name is [4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate
• PubChem CID: 45128969
• Molecular Formula: C29H21Cl3N2O3S2
• Molecular Weight: 615.99 g/mol
• Exact Mass: 614.01
• IUPAC Name: [4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate
• SMILES: CC(C)(C)c1ccc2c(Cl)c(C(=O)N/N=C/c3ccc(OC(=O)c4sc5cccc(Cl)c5c4Cl)cc3)sc2c1
• InChI: InChI=1S/C29H21Cl3N2O3S2/c1-29(2,3)16-9-12-18-21(13-16)39-25(23(18)31)27(35)34-33-14-15-7-10-17(11-8-15)37-28(36)26-24(32)22-19(30)5-4-6-20(22)38-26/h4-14H,1-3H3,(H,34,35)/b33-14+
• InChIKey: SOUVSEWZVPTAHY-ZHSUKTGHSA-N
• XLogP: 9.36
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.99
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate (CID 45128969) is [4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate is CC(C)(C)c1ccc2c(Cl)c(C(=O)N/N=C/c3ccc(OC(=O)c4sc5cccc(Cl)c5c4Cl)cc3)sc2c1.

What is the InChIKey of [4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate?

The InChIKey is SOUVSEWZVPTAHY-ZHSUKTGHSA-N. The full InChI is InChI=1S/C29H21Cl3N2O3S2/c1-29(2,3)16-9-12-18-21(13-16)39-25(23(18)31)27(35)34-33-14-15-7-10-17(11-8-15)37-28(36)26-24(32)22-19(30)5-4-6-20(22)38-26/h4-14H,1-3H3,(H,34,35)/b33-14+.

What are the key properties of [4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate?

[4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate has a molecular weight of 615.99 g/mol, XLogP of 9.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-[(6-tert-butyl-3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 3,4-dichloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 45128969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).