(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid

C31H31ClO10S2 — CID 139532216

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

(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 139532216) has the molecular formula C31H31ClO10S2 and a molecular weight of 663.17 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 139532216
• Molecular Formula: C31H31ClO10S2
• Molecular Weight: 663.17 g/mol
• Exact Mass: 662.10
• IUPAC Name: (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1Cl
• InChI: InChI=1S/C31H31ClO10S2/c1-15(30(35)36)8-19(33)26-11-17-10-22(21(39-3)13-24(17)43-26)41-6-5-7-42-29-23(40-4)14-25-18(28(29)32)12-27(44-25)20(34)9-16(2)31(37)38/h10-16H,5-9H2,1-4H3,(H,35,36)(H,37,38)/t15-,16-/m0/s1
• InChIKey: CEXIYTDXHWAQIU-HOTGVXAUSA-N
• XLogP: 7.22
• TPSA: 145.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.17
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	2
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-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 139532216) is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

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

The canonical SMILES for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(C(=O)C[C@H](C)C(=O)O)cc2cc1OCCCOc1c(OC)cc2sc(C(=O)C[C@H](C)C(=O)O)cc2c1Cl.

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

The InChIKey is CEXIYTDXHWAQIU-HOTGVXAUSA-N. The full InChI is InChI=1S/C31H31ClO10S2/c1-15(30(35)36)8-19(33)26-11-17-10-22(21(39-3)13-24(17)43-26)41-6-5-7-42-29-23(40-4)14-25-18(28(29)32)12-27(44-25)20(34)9-16(2)31(37)38/h10-16H,5-9H2,1-4H3,(H,35,36)(H,37,38)/t15-,16-/m0/s1.

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

(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 663.17 g/mol, XLogP of 7.22, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutanoyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-methoxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139532216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).