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

C24H27NO3S3 — CID 46015495

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

[5-[[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol (PubChem CID 46015495) has the molecular formula C24H27NO3S3 and a molecular weight of 473.69 g/mol. Its IUPAC name is [5-[[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol.

Molecular Properties

• Compound Name: [5-[[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
• PubChem CID: 46015495
• Molecular Formula: C24H27NO3S3
• Molecular Weight: 473.69 g/mol
• Exact Mass: 473.12
• IUPAC Name: [5-[[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol
• SMILES: COCCCN(Cc1ccc(C(O)(c2cccs2)c2cccs2)o1)Cc1ccc(C)s1
• InChI: InChI=1S/C24H27NO3S3/c1-18-8-10-20(31-18)17-25(12-5-13-27-2)16-19-9-11-21(28-19)24(26,22-6-3-14-29-22)23-7-4-15-30-23/h3-4,6-11,14-15,26H,5,12-13,16-17H2,1-2H3
• InChIKey: FARUNCUDMFUXDO-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 45.84 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	473.69
LogP ≤ 5	6.10
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-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol?

The IUPAC name of [5-[[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol (CID 46015495) is [5-[[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol.

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

The canonical SMILES for [5-[[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol is COCCCN(Cc1ccc(C(O)(c2cccs2)c2cccs2)o1)Cc1ccc(C)s1.

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

The InChIKey is FARUNCUDMFUXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S3/c1-18-8-10-20(31-18)17-25(12-5-13-27-2)16-19-9-11-21(28-19)24(26,22-6-3-14-29-22)23-7-4-15-30-23/h3-4,6-11,14-15,26H,5,12-13,16-17H2,1-2H3.

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

[5-[[3-methoxypropyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol has a molecular weight of 473.69 g/mol, XLogP of 6.10, 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-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-dithiophen-2-ylmethanol is sourced from PubChem (CID 46015495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).