[(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate

C30H31F2NO7S — CID 158225469

About [(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate

[(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate (PubChem CID 158225469) has the molecular formula C30H31F2NO7S and a molecular weight of 587.64 g/mol. Its IUPAC name is [(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate.

Molecular Properties

• Compound Name: [(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
• PubChem CID: 158225469
• Molecular Formula: C30H31F2NO7S
• Molecular Weight: 587.64 g/mol
• Exact Mass: 587.18
• IUPAC Name: [(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate
• SMILES: COc1ccc(C(c2ccc(OC)cc2F)[C@H](C)OC(=O)[C@H](C)CC(=S)c2nccc(OC)c2OC(C)=O)c(F)c1
• InChI: InChI=1S/C30H31F2NO7S/c1-16(13-26(41)28-29(40-18(3)34)25(38-6)11-12-33-28)30(35)39-17(2)27(21-9-7-19(36-4)14-23(21)31)22-10-8-20(37-5)15-24(22)32/h7-12,14-17,27H,13H2,1-6H3/t16-,17+/m1/s1
• InChIKey: GDSZHVVIRCNHEJ-SJORKVTESA-N
• XLogP: 5.82
• TPSA: 93.18 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.64
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?

The IUPAC name of [(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate (CID 158225469) is [(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate.

What is the SMILES notation for [(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?

The canonical SMILES for [(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate is COc1ccc(C(c2ccc(OC)cc2F)[C@H](C)OC(=O)[C@H](C)CC(=S)c2nccc(OC)c2OC(C)=O)c(F)c1.

What is the InChIKey of [(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?

The InChIKey is GDSZHVVIRCNHEJ-SJORKVTESA-N. The full InChI is InChI=1S/C30H31F2NO7S/c1-16(13-26(41)28-29(40-18(3)34)25(38-6)11-12-33-28)30(35)39-17(2)27(21-9-7-19(36-4)14-23(21)31)22-10-8-20(37-5)15-24(22)32/h7-12,14-17,27H,13H2,1-6H3/t16-,17+/m1/s1.

What are the key properties of [(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate?

[(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate has a molecular weight of 587.64 g/mol, XLogP of 5.82, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1,1-bis(2-fluoro-4-methoxyphenyl)propan-2-yl] (2R)-4-(3-acetyloxy-4-methoxy-2-pyridinyl)-2-methyl-4-sulfanylidenebutanoate is sourced from PubChem (CID 158225469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).