(2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C31H33NO9S2 — CID 158974699

About (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

(2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 158974699) has the molecular formula C31H33NO9S2 and a molecular weight of 627.74 g/mol. Its IUPAC name is (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 158974699
• Molecular Formula: C31H33NO9S2
• Molecular Weight: 627.74 g/mol
• Exact Mass: 627.16
• IUPAC Name: (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCCOc1nc2cc(C(=O)C[C@H](C)C(C)=O)sc2cc1OC
• InChI: InChI=1S/C31H33NO9S2/c1-16(18(3)33)9-21(34)29-13-20-27(43-29)15-25(39-5)30(32-20)41-8-6-7-40-24-11-19-12-28(22(35)10-17(2)31(36)37)42-26(19)14-23(24)38-4/h11-17H,6-10H2,1-5H3,(H,36,37)/t16-,17-/m0/s1
• InChIKey: KWZGJNALVXFPFN-IRXDYDNUSA-N
• XLogP: 6.47
• TPSA: 138.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.74
LogP ≤ 5	6.47
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 (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 158974699) is (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

What is the SMILES notation for (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The canonical SMILES for (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCCOc1nc2cc(C(=O)C[C@H](C)C(C)=O)sc2cc1OC.

What is the InChIKey of (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The InChIKey is KWZGJNALVXFPFN-IRXDYDNUSA-N. The full InChI is InChI=1S/C31H33NO9S2/c1-16(18(3)33)9-21(34)29-13-20-27(43-29)15-25(39-5)30(32-20)41-8-6-7-40-24-11-19-12-28(22(35)10-17(2)31(36)37)42-26(19)14-23(24)38-4/h11-17H,6-10H2,1-5H3,(H,36,37)/t16-,17-/m0/s1.

What are the key properties of (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

(2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 627.74 g/mol, XLogP of 6.47, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[6-methoxy-5-[3-[6-methoxy-2-[(3S)-3-methyl-4-oxopentanoyl]thieno[3,2-b]pyridin-5-yl]oxypropoxy]-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 158974699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).