4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid

C32H34O9S2 — CID 162051138

IUPAC4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CC(C)C(=O)O)cc2cc1CCCOc1cc2cc(C(=O)CC(C)(C)C(=O)O)sc2cc1CO
InChIInChI=1S/C32H34O9S2/c1-17(30(36)37)8-22(34)28-11-19-9-18(24(40-4)14-27(19)43-28)6-5-7-41-25-10-20-12-29(42-26(20)13-21(25)16-33)23(35)15-32(2,3)31(38)39/h9-14,17,33H,5-8,15-16H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyAMEUPRTUAXMTJG-UHFFFAOYSA-N
MW626.75 g/mol
LogP6.61
Rot. Bonds15

About 4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid

4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid (PubChem CID 162051138) has the molecular formula C32H34O9S2 and a molecular weight of 626.75 g/mol. Its IUPAC name is 4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
PubChem CID162051138
Molecular FormulaC32H34O9S2
Molecular Weight626.75 g/mol
Exact Mass626.16
IUPAC Name4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CC(C)C(=O)O)cc2cc1CCCOc1cc2cc(C(=O)CC(C)(C)C(=O)O)sc2cc1CO
InChIInChI=1S/C32H34O9S2/c1-17(30(36)37)8-22(34)28-11-19-9-18(24(40-4)14-27(19)43-28)6-5-7-41-25-10-20-12-29(42-26(20)13-21(25)16-33)23(35)15-32(2,3)31(38)39/h9-14,17,33H,5-8,15-16H2,1-4H3,(H,36,37)(H,38,39)
InChIKeyAMEUPRTUAXMTJG-UHFFFAOYSA-N
XLogP6.61
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.75
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid (CID 162051138) is 4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid is COc1cc2sc(C(=O)CC(C)C(=O)O)cc2cc1CCCOc1cc2cc(C(=O)CC(C)(C)C(=O)O)sc2cc1CO.
What is the InChIKey of 4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
The InChIKey is AMEUPRTUAXMTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O9S2/c1-17(30(36)37)8-22(34)28-11-19-9-18(24(40-4)14-27(19)43-28)6-5-7-41-25-10-20-12-29(42-26(20)13-21(25)16-33)23(35)15-32(2,3)31(38)39/h9-14,17,33H,5-8,15-16H2,1-4H3,(H,36,37)(H,38,39).
What are the key properties of 4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid?
4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid has a molecular weight of 626.75 g/mol, XLogP of 6.61, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[2-(3-carboxybutanoyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-(hydroxymethyl)-1-benzothiophen-2-yl]-2,2-dimethyl-4-oxobutanoic acid is sourced from PubChem (CID 162051138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).