3-chloro-N-[2-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide

C28H22ClN5O2S — CID 6106404

About 3-chloro-N-[2-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide

3-chloro-N-[2-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (PubChem CID 6106404) has the molecular formula C28H22ClN5O2S and a molecular weight of 528.04 g/mol. Its IUPAC name is 3-chloro-N-[2-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 6106404
• Molecular Formula: C28H22ClN5O2S
• Molecular Weight: 528.04 g/mol
• Exact Mass: 527.12
• IUPAC Name: 3-chloro-N-[2-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide
• SMILES: Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1
• InChI: InChI=1S/C28H22ClN5O2S/c1-18-11-13-19(14-12-18)26-20(17-34(33-26)21-7-3-2-4-8-21)15-31-32-24(35)16-30-28(36)27-25(29)22-9-5-6-10-23(22)37-27/h2-15,17H,16H2,1H3,(H,30,36)(H,32,35)/b31-15-
• InChIKey: JLEHSTVZBNHSKD-BVMLUPFRSA-N
• XLogP: 5.60
• TPSA: 88.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.04
LogP ≤ 5	5.60
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-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of 3-chloro-N-[2-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide (CID 6106404) is 3-chloro-N-[2-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide.

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

The canonical SMILES for 3-chloro-N-[2-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=O)CNC(=O)c2sc3ccccc3c2Cl)cc1.

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

The InChIKey is JLEHSTVZBNHSKD-BVMLUPFRSA-N. The full InChI is InChI=1S/C28H22ClN5O2S/c1-18-11-13-19(14-12-18)26-20(17-34(33-26)21-7-3-2-4-8-21)15-31-32-24(35)16-30-28(36)27-25(29)22-9-5-6-10-23(22)37-27/h2-15,17H,16H2,1H3,(H,30,36)(H,32,35)/b31-15-.

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

3-chloro-N-[2-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 528.04 g/mol, XLogP of 5.60, 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-[(2Z)-2-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]hydrazinyl]-2-oxoethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6106404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).