2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide

C24H26FNO4S — CID 98215956

About 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide

2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide (PubChem CID 98215956) has the molecular formula C24H26FNO4S and a molecular weight of 443.54 g/mol. Its IUPAC name is 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide.

Molecular Properties

• Compound Name: 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide
• PubChem CID: 98215956
• Molecular Formula: C24H26FNO4S
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.16
• IUPAC Name: 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide
• SMILES: COC[C@H](O)CNC(=O)CC1=C(C)/C(=C\c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21
• InChI: InChI=1S/C24H26FNO4S/c1-15-21(10-16-4-7-19(8-5-16)31(3)29)20-9-6-17(25)11-23(20)22(15)12-24(28)26-13-18(27)14-30-2/h4-11,18,27H,12-14H2,1-3H3,(H,26,28)/b21-10+/t18-,31-/m1/s1
• InChIKey: DXUCAZUDCZIOBX-YKWOJAAWSA-N
• XLogP: 3.40
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide?

The IUPAC name of 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide (CID 98215956) is 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide.

What is the SMILES notation for 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide?

The canonical SMILES for 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide is COC[C@H](O)CNC(=O)CC1=C(C)/C(=C\c2ccc([S@@](C)=O)cc2)c2ccc(F)cc21.

What is the InChIKey of 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide?

The InChIKey is DXUCAZUDCZIOBX-YKWOJAAWSA-N. The full InChI is InChI=1S/C24H26FNO4S/c1-15-21(10-16-4-7-19(8-5-16)31(3)29)20-9-6-17(25)11-23(20)22(15)12-24(28)26-13-18(27)14-30-2/h4-11,18,27H,12-14H2,1-3H3,(H,26,28)/b21-10+/t18-,31-/m1/s1.

What are the key properties of 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide?

2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide has a molecular weight of 443.54 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E)-6-fluoro-2-methyl-3-[[4-[(R)-methylsulfinyl]phenyl]methylidene]inden-1-yl]-N-[(2R)-2-hydroxy-3-methoxypropyl]acetamide is sourced from PubChem (CID 98215956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).