N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide

C26H29NO5S — CID 139029803

About N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide

N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide (PubChem CID 139029803) has the molecular formula C26H29NO5S and a molecular weight of 467.59 g/mol. Its IUPAC name is N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
• PubChem CID: 139029803
• Molecular Formula: C26H29NO5S
• Molecular Weight: 467.59 g/mol
• Exact Mass: 467.18
• IUPAC Name: N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide
• SMILES: Cc1cc(=O)c(O)c(C2(CC(=O)NCCC(c3ccccc3)c3ccco3)CCSCC2)o1
• InChI: InChI=1S/C26H29NO5S/c1-18-16-21(28)24(30)25(32-18)26(10-14-33-15-11-26)17-23(29)27-12-9-20(22-8-5-13-31-22)19-6-3-2-4-7-19/h2-8,13,16,20,30H,9-12,14-15,17H2,1H3,(H,27,29)
• InChIKey: BVCGIQVFNYCSJW-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 92.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.59
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?

The IUPAC name of N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide (CID 139029803) is N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide.

What is the SMILES notation for N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?

The canonical SMILES for N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide is Cc1cc(=O)c(O)c(C2(CC(=O)NCCC(c3ccccc3)c3ccco3)CCSCC2)o1.

What is the InChIKey of N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?

The InChIKey is BVCGIQVFNYCSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5S/c1-18-16-21(28)24(30)25(32-18)26(10-14-33-15-11-26)17-23(29)27-12-9-20(22-8-5-13-31-22)19-6-3-2-4-7-19/h2-8,13,16,20,30H,9-12,14-15,17H2,1H3,(H,27,29).

What are the key properties of N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide?

N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide has a molecular weight of 467.59 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(furan-2-yl)-3-phenylpropyl]-2-[4-(3-hydroxy-6-methyl-4-oxopyran-2-yl)thian-4-yl]acetamide is sourced from PubChem (CID 139029803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).