4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

C29H28O8S2 — CID 139547051

IUPAC4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIInChI=1S/C29H28O8S2/c1-36-22-14-24-18(12-26(38-24)20(30)6-8-28(32)33)10-16(22)4-3-5-17-11-19-13-27(21(31)7-9-29(34)35)39-25(19)15-23(17)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKeySSYYPCWAUQMVJQ-UHFFFAOYSA-N
MW568.67 g/mol
LogP6.40
Rot. Bonds14

About 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid

4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 139547051) has the molecular formula C29H28O8S2 and a molecular weight of 568.67 g/mol. Its IUPAC name is 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
PubChem CID139547051
Molecular FormulaC29H28O8S2
Molecular Weight568.67 g/mol
Exact Mass568.12
IUPAC Name4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIInChI=1S/C29H28O8S2/c1-36-22-14-24-18(12-26(38-24)20(30)6-8-28(32)33)10-16(22)4-3-5-17-11-19-13-27(21(31)7-9-29(34)35)39-25(19)15-23(17)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKeySSYYPCWAUQMVJQ-UHFFFAOYSA-N
XLogP6.40
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

{4-[(E)-3-(5-Benzo[b]thiophen-2-yl-2,4-dimethoxy-phenyl)-acryloyl]-phenylsulfanyl}-acetic acid
CID 21041603
(E)-3-(5-Benzo[b]thiophen-2-yl-2-methoxy-phenyl)-1-(4-methoxy-phenyl)-propenone
CID 22025583
4-[6-(3-{[2-(3-Carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531666
4-[5-(2-{[2-(3-Carboxypropanoyl)-4-fluoro-6-methoxy-1-benzothiophen-5-yl]oxy}ethoxy)-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531854
(Z)-3-hydroxy-1-(4-methoxybenzothiophen-5-yl)-3-phenyl-prop-2-en-1-one
CID 5274466
ethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-1-benzothiophene-5-carboxylate
CID 45104228
3-(3-Methoxy-phenylsulfanyl)-benzo[b]thiophene-2-carboxylic acid
CID 19347988
US10730849, Example 30
CID 134391984
1-(1-Benzothiophen-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90355295
4-(6-{3-[2-(3-Carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl}-5-methoxy-1-benzothiophen-2-yl)-4-oxobutanoic acid
CID 139531504
4-[6-(3-{[2-(3-Carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]oxy}propoxy)-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
CID 139531885
4,4'-{Propane-1,3-diylbis[oxy(5-methoxy-1-benzothiene-6,2-diyl)]}bis(4-oxobutanoic acid)
CID 139547010

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 139547051) is 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC.
What is the InChIKey of 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is SSYYPCWAUQMVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O8S2/c1-36-22-14-24-18(12-26(38-24)20(30)6-8-28(32)33)10-16(22)4-3-5-17-11-19-13-27(21(31)7-9-29(34)35)39-25(19)15-23(17)37-2/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 568.67 g/mol, XLogP of 6.40, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 139547051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).