(2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C31H32O9S2 — CID 158569982

About (2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 158569982) has the molecular formula C31H32O9S2 and a molecular weight of 612.72 g/mol. Its IUPAC name is (2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 158569982
• Molecular Formula: C31H32O9S2
• Molecular Weight: 612.72 g/mol
• Exact Mass: 612.15
• IUPAC Name: (2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)C[C@H](C)C(C)=O)cc2cc1OCCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC
• InChI: InChI=1S/C31H32O9S2/c1-16(18(3)32)8-21(33)29-12-19-10-25(23(37-4)14-27(19)41-29)39-6-7-40-26-11-20-13-30(22(34)9-17(2)31(35)36)42-28(20)15-24(26)38-5/h10-17H,6-9H2,1-5H3,(H,35,36)/t16-,17-/m0/s1
• InChIKey: NTOCTKKPTKDMSI-IRXDYDNUSA-N
• XLogP: 6.68
• TPSA: 125.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.72
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 158569982) is (2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)C[C@H](C)C(C)=O)cc2cc1OCCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1OC.

What is the InChIKey of (2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is NTOCTKKPTKDMSI-IRXDYDNUSA-N. The full InChI is InChI=1S/C31H32O9S2/c1-16(18(3)32)8-21(33)29-12-19-10-25(23(37-4)14-27(19)41-29)39-6-7-40-26-11-20-13-30(22(34)9-17(2)31(35)36)42-28(20)15-24(26)38-5/h10-17H,6-9H2,1-5H3,(H,35,36)/t16-,17-/m0/s1.

What are the key properties of (2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

(2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 612.72 g/mol, XLogP of 6.68, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[6-methoxy-5-[2-[[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]-1-benzothiophen-5-yl]oxy]ethoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 158569982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).