4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide

C27H33N3O5S — CID 130413485

About 4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide

4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide (PubChem CID 130413485) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is 4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide.

Molecular Properties

• Compound Name: 4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide
• PubChem CID: 130413485
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: 4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide
• SMILES: CC/C=C\C=C/CC(=O)Nc1cc(NC(=S)NC(=O)c2cc(OC)c(OCC)c(OC)c2)ccc1C
• InChI: InChI=1S/C27H33N3O5S/c1-6-8-9-10-11-12-24(31)29-21-17-20(14-13-18(21)3)28-27(36)30-26(32)19-15-22(33-4)25(35-7-2)23(16-19)34-5/h8-11,13-17H,6-7,12H2,1-5H3,(H,29,31)(H2,28,30,32,36)/b9-8-,11-10-
• InChIKey: ZVXDSPJGBWDPRH-XESWYYRISA-N
• XLogP: 5.39
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide?

The IUPAC name of 4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide (CID 130413485) is 4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide.

What is the SMILES notation for 4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide?

The canonical SMILES for 4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide is CC/C=C\C=C/CC(=O)Nc1cc(NC(=S)NC(=O)c2cc(OC)c(OCC)c(OC)c2)ccc1C.

What is the InChIKey of 4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide?

The InChIKey is ZVXDSPJGBWDPRH-XESWYYRISA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-6-8-9-10-11-12-24(31)29-21-17-20(14-13-18(21)3)28-27(36)30-26(32)19-15-22(33-4)25(35-7-2)23(16-19)34-5/h8-11,13-17H,6-7,12H2,1-5H3,(H,29,31)(H2,28,30,32,36)/b9-8-,11-10-.

What are the key properties of 4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide?

4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide has a molecular weight of 511.64 g/mol, XLogP of 5.39, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethoxy-3,5-dimethoxy-N-[[4-methyl-3-[[(3Z,5Z)-octa-3,5-dienoyl]amino]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 130413485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).