4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide

C32H32N2O4S2 — CID 159298206

About 4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide

4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide (PubChem CID 159298206) has the molecular formula C32H32N2O4S2 and a molecular weight of 572.75 g/mol. Its IUPAC name is 4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide
• PubChem CID: 159298206
• Molecular Formula: C32H32N2O4S2
• Molecular Weight: 572.75 g/mol
• Exact Mass: 572.18
• IUPAC Name: 4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide
• SMILES: C/C(=N\CC(=O)c1ccc(C(=O)CCc2ccc(C(N)=O)cc2)s1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O
• InChI: InChI=1S/C32H32N2O4S2/c1-19(24-18-39-30(29(24)37)21-10-12-23(13-11-21)32(2,3)4)34-17-26(36)28-16-15-27(40-28)25(35)14-7-20-5-8-22(9-6-20)31(33)38/h5-6,8-13,15-16,18,37H,7,14,17H2,1-4H3,(H2,33,38)/b34-19+
• InChIKey: JOWHOLCHLLTVPG-ALQBTCKLSA-N
• XLogP: 7.09
• TPSA: 109.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.75
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide?

The IUPAC name of 4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide (CID 159298206) is 4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide.

What is the SMILES notation for 4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide?

The canonical SMILES for 4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide is C/C(=N\CC(=O)c1ccc(C(=O)CCc2ccc(C(N)=O)cc2)s1)c1csc(-c2ccc(C(C)(C)C)cc2)c1O.

What is the InChIKey of 4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide?

The InChIKey is JOWHOLCHLLTVPG-ALQBTCKLSA-N. The full InChI is InChI=1S/C32H32N2O4S2/c1-19(24-18-39-30(29(24)37)21-10-12-23(13-11-21)32(2,3)4)34-17-26(36)28-16-15-27(40-28)25(35)14-7-20-5-8-22(9-6-20)31(33)38/h5-6,8-13,15-16,18,37H,7,14,17H2,1-4H3,(H2,33,38)/b34-19+.

What are the key properties of 4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide?

4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide has a molecular weight of 572.75 g/mol, XLogP of 7.09, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[2-[1-[5-(4-tert-butylphenyl)-4-hydroxythiophen-3-yl]ethylideneamino]acetyl]thiophen-2-yl]-3-oxopropyl]benzamide is sourced from PubChem (CID 159298206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).