3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol

C23H27NO3S — CID 46017800

About 3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol

3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol (PubChem CID 46017800) has the molecular formula C23H27NO3S and a molecular weight of 397.54 g/mol. Its IUPAC name is 3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol.

Molecular Properties

• Compound Name: 3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol
• PubChem CID: 46017800
• Molecular Formula: C23H27NO3S
• Molecular Weight: 397.54 g/mol
• Exact Mass: 397.17
• IUPAC Name: 3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol
• SMILES: C=C(C)C(O)(C(=C)C)c1ccc(CN(Cc2ccco2)Cc2ccc(C)s2)o1
• InChI: InChI=1S/C23H27NO3S/c1-16(2)23(25,17(3)4)22-11-9-20(27-22)14-24(13-19-7-6-12-26-19)15-21-10-8-18(5)28-21/h6-12,25H,1,3,13-15H2,2,4-5H3
• InChIKey: WUTAVTLALPEYQR-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 49.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.54
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol?

The IUPAC name of 3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol (CID 46017800) is 3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol.

What is the SMILES notation for 3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol?

The canonical SMILES for 3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol is C=C(C)C(O)(C(=C)C)c1ccc(CN(Cc2ccco2)Cc2ccc(C)s2)o1.

What is the InChIKey of 3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol?

The InChIKey is WUTAVTLALPEYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3S/c1-16(2)23(25,17(3)4)22-11-9-20(27-22)14-24(13-19-7-6-12-26-19)15-21-10-8-18(5)28-21/h6-12,25H,1,3,13-15H2,2,4-5H3.

What are the key properties of 3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol?

3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol has a molecular weight of 397.54 g/mol, XLogP of 5.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]methyl]furan-2-yl]-2,4-dimethylpenta-1,4-dien-3-ol is sourced from PubChem (CID 46017800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).