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

C29H30O8S2 — CID 139573994

IUPAC4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2sc(CCCC(=O)O)cc2cc1CCCOc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIInChI=1S/C29H30O8S2/c1-35-22-15-25-18(12-20(38-25)6-3-7-28(31)32)11-17(22)5-4-10-37-24-13-19-14-27(21(30)8-9-29(33)34)39-26(19)16-23(24)36-2/h11-16H,3-10H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyHORCNCDILFEVTP-UHFFFAOYSA-N
MW570.69 g/mol
LogP6.60
Rot. Bonds15

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

4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 139573994) has the molecular formula C29H30O8S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is 4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
PubChem CID139573994
Molecular FormulaC29H30O8S2
Molecular Weight570.69 g/mol
Exact Mass570.14
IUPAC Name4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc2sc(CCCC(=O)O)cc2cc1CCCOc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC
InChIInChI=1S/C29H30O8S2/c1-35-22-15-25-18(12-20(38-25)6-3-7-28(31)32)11-17(22)5-4-10-37-24-13-19-14-27(21(30)8-9-29(33)34)39-26(19)16-23(24)36-2/h11-16H,3-10H2,1-2H3,(H,31,32)(H,33,34)
InChIKeyHORCNCDILFEVTP-UHFFFAOYSA-N
XLogP6.60
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 139573994) is 4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2sc(CCCC(=O)O)cc2cc1CCCOc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC.
What is the InChIKey of 4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is HORCNCDILFEVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O8S2/c1-35-22-15-25-18(12-20(38-25)6-3-7-28(31)32)11-17(22)5-4-10-37-24-13-19-14-27(21(30)8-9-29(33)34)39-26(19)16-23(24)36-2/h11-16H,3-10H2,1-2H3,(H,31,32)(H,33,34).
What are the key properties of 4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
4-[5-[3-[2-(3-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 570.69 g/mol, XLogP of 6.60, 15 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-carboxypropyl)-6-methoxy-1-benzothiophen-5-yl]propoxy]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 139573994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).