5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene

C21H28O3S — CID 142319741

About 5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene

5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene (PubChem CID 142319741) has the molecular formula C21H28O3S and a molecular weight of 360.52 g/mol. Its IUPAC name is 5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene.

Molecular Properties

• Compound Name: 5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene
• PubChem CID: 142319741
• Molecular Formula: C21H28O3S
• Molecular Weight: 360.52 g/mol
• Exact Mass: 360.18
• IUPAC Name: 5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene
• SMILES: C/C=C(/C/C(=C\C)c1cc2cc(OC)c(OC)cc2s1)OC(C)(C)C
• InChI: InChI=1S/C21H28O3S/c1-8-14(10-16(9-2)24-21(3,4)5)19-12-15-11-17(22-6)18(23-7)13-20(15)25-19/h8-9,11-13H,10H2,1-7H3/b14-8+,16-9-
• InChIKey: AOGZMJRBHBJJBA-CUTGRJBWSA-N
• XLogP: 6.43
• TPSA: 27.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.52
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene?

The IUPAC name of 5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene (CID 142319741) is 5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene.

What is the SMILES notation for 5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene?

The canonical SMILES for 5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene is C/C=C(/C/C(=C\C)c1cc2cc(OC)c(OC)cc2s1)OC(C)(C)C.

What is the InChIKey of 5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene?

The InChIKey is AOGZMJRBHBJJBA-CUTGRJBWSA-N. The full InChI is InChI=1S/C21H28O3S/c1-8-14(10-16(9-2)24-21(3,4)5)19-12-15-11-17(22-6)18(23-7)13-20(15)25-19/h8-9,11-13H,10H2,1-7H3/b14-8+,16-9-.

What are the key properties of 5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene?

5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene has a molecular weight of 360.52 g/mol, XLogP of 6.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-dimethoxy-2-[(2E,5Z)-5-[(2-methylpropan-2-yl)oxy]hepta-2,5-dien-3-yl]-1-benzothiophene is sourced from PubChem (CID 142319741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).