(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide

C26H32N6O6S — CID 155417590

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide (PubChem CID 155417590) has the molecular formula C26H32N6O6S and a molecular weight of 556.65 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
• PubChem CID: 155417590
• Molecular Formula: C26H32N6O6S
• Molecular Weight: 556.65 g/mol
• Exact Mass: 556.21
• IUPAC Name: (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide
• SMILES: COCCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)Nc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC
• InChI: InChI=1S/C26H32N6O6S/c1-16-14-27-24(28-15-16)23(37-13-12-34-4)18(3)39(33)31-26-30-29-25(21-11-10-17(2)38-21)32(26)22-19(35-5)8-7-9-20(22)36-6/h7-11,14-15,18,23H,12-13H2,1-6H3,(H,30,31)/t18-,23-,39?/m0/s1
• InChIKey: YLMKVYXFGOESHS-PFLUVRCZSA-N
• XLogP: 3.82
• TPSA: 135.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.65
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide?

The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide (CID 155417590) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide.

What is the SMILES notation for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide?

The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide is COCCO[C@H](c1ncc(C)cn1)[C@H](C)S(=O)Nc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC.

What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide?

The InChIKey is YLMKVYXFGOESHS-PFLUVRCZSA-N. The full InChI is InChI=1S/C26H32N6O6S/c1-16-14-27-24(28-15-16)23(37-13-12-34-4)18(3)39(33)31-26-30-29-25(21-11-10-17(2)38-21)32(26)22-19(35-5)8-7-9-20(22)36-6/h7-11,14-15,18,23H,12-13H2,1-6H3,(H,30,31)/t18-,23-,39?/m0/s1.

What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide?

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide has a molecular weight of 556.65 g/mol, XLogP of 3.82, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfinamide is sourced from PubChem (CID 155417590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).