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

C30H31ClO9S2 — CID 139547034

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

(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-hydroxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (PubChem CID 139547034) has the molecular formula C30H31ClO9S2 and a molecular weight of 635.16 g/mol. Its IUPAC name is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-hydroxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-hydroxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• PubChem CID: 139547034
• Molecular Formula: C30H31ClO9S2
• Molecular Weight: 635.16 g/mol
• Exact Mass: 634.11
• IUPAC Name: (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-hydroxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid
• SMILES: COc1cc2sc(CC[C@H](C)C(=O)O)cc2c(Cl)c1OCCCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1O
• InChI: InChI=1S/C30H31ClO9S2/c1-15(29(34)35)5-6-18-12-19-25(41-18)14-23(38-3)28(27(19)31)40-8-4-7-39-22-10-17-11-26(42-24(17)13-20(22)32)21(33)9-16(2)30(36)37/h10-16,32H,4-9H2,1-3H3,(H,34,35)(H,36,37)/t15-,16-/m0/s1
• InChIKey: NWRUBOGBIXKLSO-HOTGVXAUSA-N
• XLogP: 7.28
• TPSA: 139.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.16
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-carboxybutyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-hydroxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid?

The IUPAC name of (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-hydroxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid (CID 139547034) is (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-hydroxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid.

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

The canonical SMILES for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-hydroxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is COc1cc2sc(CC[C@H](C)C(=O)O)cc2c(Cl)c1OCCCOc1cc2cc(C(=O)C[C@H](C)C(=O)O)sc2cc1O.

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

The InChIKey is NWRUBOGBIXKLSO-HOTGVXAUSA-N. The full InChI is InChI=1S/C30H31ClO9S2/c1-15(29(34)35)5-6-18-12-19-25(41-18)14-23(38-3)28(27(19)31)40-8-4-7-39-22-10-17-11-26(42-24(17)13-20(22)32)21(33)9-16(2)30(36)37/h10-16,32H,4-9H2,1-3H3,(H,34,35)(H,36,37)/t15-,16-/m0/s1.

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

(2S)-4-[5-[3-[[2-[(3S)-3-carboxybutyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-hydroxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid has a molecular weight of 635.16 g/mol, XLogP of 7.28, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[5-[3-[[2-[(3S)-3-carboxybutyl]-4-chloro-6-methoxy-1-benzothiophen-5-yl]oxy]propoxy]-6-hydroxy-1-benzothiophen-2-yl]-2-methyl-4-oxobutanoic acid is sourced from PubChem (CID 139547034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).