[(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

C17H15F3N2O3S2 — CID 9499514

About [(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone

[(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (PubChem CID 9499514) has the molecular formula C17H15F3N2O3S2 and a molecular weight of 416.45 g/mol. Its IUPAC name is [(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

• Compound Name: [(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
• PubChem CID: 9499514
• Molecular Formula: C17H15F3N2O3S2
• Molecular Weight: 416.45 g/mol
• Exact Mass: 416.05
• IUPAC Name: [(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
• SMILES: COc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1
• InChI: InChI=1S/C17H15F3N2O3S2/c1-25-10-6-4-9(5-7-10)13-12(14(23)11-3-2-8-27-11)16(24,17(18,19)20)22-15(26)21-13/h2-8,12-13,24H,1H3,(H2,21,22,26)/t12-,13+,16+/m1/s1
• InChIKey: GSFXSFLLWNKGBG-WWGRRREGSA-N
• XLogP: 3.03
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.45
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?

The IUPAC name of [(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone (CID 9499514) is [(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone.

What is the SMILES notation for [(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?

The canonical SMILES for [(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is COc1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)[C@H]2C(=O)c2cccs2)cc1.

What is the InChIKey of [(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?

The InChIKey is GSFXSFLLWNKGBG-WWGRRREGSA-N. The full InChI is InChI=1S/C17H15F3N2O3S2/c1-25-10-6-4-9(5-7-10)13-12(14(23)11-3-2-8-27-11)16(24,17(18,19)20)22-15(26)21-13/h2-8,12-13,24H,1H3,(H2,21,22,26)/t12-,13+,16+/m1/s1.

What are the key properties of [(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone?

[(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone has a molecular weight of 416.45 g/mol, XLogP of 3.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,5S,6R)-4-hydroxy-6-(4-methoxyphenyl)-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 9499514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).