3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C27H20ClN5O2S — CID 4253445

About 3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 4253445) has the molecular formula C27H20ClN5O2S and a molecular weight of 514.01 g/mol. Its IUPAC name is 3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 4253445
• Molecular Formula: C27H20ClN5O2S
• Molecular Weight: 514.01 g/mol
• Exact Mass: 513.10
• IUPAC Name: 3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(CNC(=O)c1sc2ccccc2c1Cl)NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/C27H20ClN5O2S/c28-24-21-13-7-8-14-22(21)36-26(24)27(35)29-16-23(34)31-30-15-19-17-33(20-11-5-2-6-12-20)32-25(19)18-9-3-1-4-10-18/h1-15,17H,16H2,(H,29,35)(H,31,34)
• InChIKey: DPIWBBJVRHRZOO-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 88.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.01
LogP ≤ 5	5.29
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 3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 4253445) is 3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is O=C(CNC(=O)c1sc2ccccc2c1Cl)NN=Cc1cn(-c2ccccc2)nc1-c1ccccc1.

What is the InChIKey of 3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?

The InChIKey is DPIWBBJVRHRZOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN5O2S/c28-24-21-13-7-8-14-22(21)36-26(24)27(35)29-16-23(34)31-30-15-19-17-33(20-11-5-2-6-12-20)32-25(19)18-9-3-1-4-10-18/h1-15,17H,16H2,(H,29,35)(H,31,34).

What are the key properties of 3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?

3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 514.01 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[2-[(1,3-diphenylpyrazol-4-yl)methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4253445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).