N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C31H26N4O2S — CID 6080567

About N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 6080567) has the molecular formula C31H26N4O2S and a molecular weight of 518.64 g/mol. Its IUPAC name is N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• PubChem CID: 6080567
• Molecular Formula: C31H26N4O2S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.18
• IUPAC Name: N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
• SMILES: Cc1c(/C=N\NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)c2ccccc2n1Cc1ccccc1
• InChI: InChI=1S/C31H26N4O2S/c1-22-27(26-16-8-9-17-29(26)35(22)21-23-11-4-2-5-12-23)20-32-34-31(37)28(19-25-15-10-18-38-25)33-30(36)24-13-6-3-7-14-24/h2-20H,21H2,1H3,(H,33,36)(H,34,37)/b28-19+,32-20-
• InChIKey: BMAJEVFWGDPFGZ-DTSLOBMOSA-N
• XLogP: 5.98
• TPSA: 75.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The IUPAC name of N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 6080567) is N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

What is the SMILES notation for N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The canonical SMILES for N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is Cc1c(/C=N\NC(=O)/C(=C\c2cccs2)NC(=O)c2ccccc2)c2ccccc2n1Cc1ccccc1.

What is the InChIKey of N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

The InChIKey is BMAJEVFWGDPFGZ-DTSLOBMOSA-N. The full InChI is InChI=1S/C31H26N4O2S/c1-22-27(26-16-8-9-17-29(26)35(22)21-23-11-4-2-5-12-23)20-32-34-31(37)28(19-25-15-10-18-38-25)33-30(36)24-13-6-3-7-14-24/h2-20H,21H2,1H3,(H,33,36)(H,34,37)/b28-19+,32-20-.

What are the key properties of N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?

N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 518.64 g/mol, XLogP of 5.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-3-[(2Z)-2-[(1-benzyl-2-methylindol-3-yl)methylidene]hydrazinyl]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6080567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).