N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide

C28H28N2O2S2 — CID 19228009

About N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide

N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide (PubChem CID 19228009) has the molecular formula C28H28N2O2S2 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
• PubChem CID: 19228009
• Molecular Formula: C28H28N2O2S2
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.16
• IUPAC Name: N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide
• SMILES: CC1CCc2c(C#N)c(NC(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)sc(=S)c2C1
• InChI: InChI=1S/C28H28N2O2S2/c1-18-9-14-22-23(15-18)27(33)34-26(24(22)16-29)30-25(31)17-32-21-12-10-20(11-13-21)28(2,3)19-7-5-4-6-8-19/h4-8,10-13,18H,9,14-15,17H2,1-3H3,(H,30,31)
• InChIKey: DWMGYRXWDDGZNV-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ester_A(5)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide?

The IUPAC name of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide (CID 19228009) is N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide.

What is the SMILES notation for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide?

The canonical SMILES for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide is CC1CCc2c(C#N)c(NC(=O)COc3ccc(C(C)(C)c4ccccc4)cc3)sc(=S)c2C1.

What is the InChIKey of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide?

The InChIKey is DWMGYRXWDDGZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O2S2/c1-18-9-14-22-23(15-18)27(33)34-26(24(22)16-29)30-25(31)17-32-21-12-10-20(11-13-21)28(2,3)19-7-5-4-6-8-19/h4-8,10-13,18H,9,14-15,17H2,1-3H3,(H,30,31).

What are the key properties of N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide?

N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide has a molecular weight of 488.68 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyano-7-methyl-1-sulfanylidene-5,6,7,8-tetrahydroisothiochromen-3-yl)-2-[4-(2-phenylpropan-2-yl)phenoxy]acetamide is sourced from PubChem (CID 19228009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).