(E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine

C26H29NO2S2 — CID 19744827

About (E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine

(E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine (PubChem CID 19744827) has the molecular formula C26H29NO2S2 and a molecular weight of 451.66 g/mol. Its IUPAC name is (E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine.

Molecular Properties

• Compound Name: (E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
• PubChem CID: 19744827
• Molecular Formula: C26H29NO2S2
• Molecular Weight: 451.66 g/mol
• Exact Mass: 451.16
• IUPAC Name: (E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
• SMILES: COC(C)(C)C#C/C=C/CN(C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1
• InChI: InChI=1S/C26H29NO2S2/c1-26(2,28-4)12-6-5-7-13-27(3)17-21-9-8-10-24(15-21)29-18-25-16-23(20-31-25)22-11-14-30-19-22/h5,7-11,14-16,19-20H,13,17-18H2,1-4H3/b7-5+
• InChIKey: IURBGOOYFJMPGR-FNORWQNLSA-N
• XLogP: 6.47
• TPSA: 21.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.66
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?

The IUPAC name of (E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine (CID 19744827) is (E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine.

What is the SMILES notation for (E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?

The canonical SMILES for (E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine is COC(C)(C)C#C/C=C/CN(C)Cc1cccc(OCc2cc(-c3ccsc3)cs2)c1.

What is the InChIKey of (E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?

The InChIKey is IURBGOOYFJMPGR-FNORWQNLSA-N. The full InChI is InChI=1S/C26H29NO2S2/c1-26(2,28-4)12-6-5-7-13-27(3)17-21-9-8-10-24(15-21)29-18-25-16-23(20-31-25)22-11-14-30-19-22/h5,7-11,14-16,19-20H,13,17-18H2,1-4H3/b7-5+.

What are the key properties of (E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine?

(E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine has a molecular weight of 451.66 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-6-methoxy-N,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine is sourced from PubChem (CID 19744827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).