[2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

C32H23ClN6O4S2 — CID 4178748

About [2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 4178748) has the molecular formula C32H23ClN6O4S2 and a molecular weight of 655.16 g/mol. Its IUPAC name is [2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
• PubChem CID: 4178748
• Molecular Formula: C32H23ClN6O4S2
• Molecular Weight: 655.16 g/mol
• Exact Mass: 654.09
• IUPAC Name: [2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
• SMILES: COc1cc(C=NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)ccc1OC(=O)c1sc2ccccc2c1Cl
• InChI: InChI=1S/C32H23ClN6O4S2/c1-42-25-17-20(11-12-24(25)43-31(41)29-28(33)23-9-5-6-10-26(23)45-29)18-35-36-27(40)19-44-32-38-37-30(21-13-15-34-16-14-21)39(32)22-7-3-2-4-8-22/h2-18H,19H2,1H3,(H,36,40)
• InChIKey: YMCDYQWUJMTXDF-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 120.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.16
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 [2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 4178748) is [2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is COc1cc(C=NNC(=O)CSc2nnc(-c3ccncc3)n2-c2ccccc2)ccc1OC(=O)c1sc2ccccc2c1Cl.

What is the InChIKey of [2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

The InChIKey is YMCDYQWUJMTXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN6O4S2/c1-42-25-17-20(11-12-24(25)43-31(41)29-28(33)23-9-5-6-10-26(23)45-29)18-35-36-27(40)19-44-32-38-37-30(21-13-15-34-16-14-21)39(32)22-7-3-2-4-8-22/h2-18H,19H2,1H3,(H,36,40).

What are the key properties of [2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate?

[2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 655.16 g/mol, XLogP of 6.67, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[[[2-[(4-phenyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 4178748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).