[5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol

C24H27NO4S2 — CID 46017637

About [5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol

[5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol (PubChem CID 46017637) has the molecular formula C24H27NO4S2 and a molecular weight of 457.62 g/mol. Its IUPAC name is [5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol.

Molecular Properties

• Compound Name: [5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
• PubChem CID: 46017637
• Molecular Formula: C24H27NO4S2
• Molecular Weight: 457.62 g/mol
• Exact Mass: 457.14
• IUPAC Name: [5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
• SMILES: COCCCN(Cc1ccc(C)o1)Cc1ccc(C(O)(c2cccs2)c2cccs2)o1
• InChI: InChI=1S/C24H27NO4S2/c1-18-8-9-19(28-18)16-25(12-5-13-27-2)17-20-10-11-21(29-20)24(26,22-6-3-14-30-22)23-7-4-15-31-23/h3-4,6-11,14-15,26H,5,12-13,16-17H2,1-2H3
• InChIKey: QBZXVJLVCSLQSM-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 58.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol?

The IUPAC name of [5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol (CID 46017637) is [5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol.

What is the SMILES notation for [5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol?

The canonical SMILES for [5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol is COCCCN(Cc1ccc(C)o1)Cc1ccc(C(O)(c2cccs2)c2cccs2)o1.

What is the InChIKey of [5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol?

The InChIKey is QBZXVJLVCSLQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4S2/c1-18-8-9-19(28-18)16-25(12-5-13-27-2)17-20-10-11-21(29-20)24(26,22-6-3-14-30-22)23-7-4-15-31-23/h3-4,6-11,14-15,26H,5,12-13,16-17H2,1-2H3.

What are the key properties of [5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol?

[5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol has a molecular weight of 457.62 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[3-methoxypropyl-[(5-methylfuran-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol is sourced from PubChem (CID 46017637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).