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

C29H28O8S2 — CID 139531504

IUPAC4-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc(CCCc2cc3sc(C(=O)CCC(=O)O)cc3cc2OC)c2cc(C(=O)CCC(=O)O)sc2c1
InChIInChI=1S/C29H28O8S2/c1-36-19-10-16(20-15-27(39-25(20)14-19)22(31)7-9-29(34)35)4-3-5-17-12-24-18(11-23(17)37-2)13-26(38-24)21(30)6-8-28(32)33/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyFAUOOVCIHNKOFE-UHFFFAOYSA-N
MW568.67 g/mol
LogP6.40
Rot. Bonds14

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

4-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 139531504) has the molecular formula C29H28O8S2 and a molecular weight of 568.67 g/mol. Its IUPAC name is 4-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
PubChem CID139531504
Molecular FormulaC29H28O8S2
Molecular Weight568.67 g/mol
Exact Mass568.12
IUPAC Name4-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
SMILESCOc1cc(CCCc2cc3sc(C(=O)CCC(=O)O)cc3cc2OC)c2cc(C(=O)CCC(=O)O)sc2c1
InChIInChI=1S/C29H28O8S2/c1-36-19-10-16(20-15-27(39-25(20)14-19)22(31)7-9-29(34)35)4-3-5-17-12-24-18(11-23(17)37-2)13-26(38-24)21(30)6-8-28(32)33/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyFAUOOVCIHNKOFE-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-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 139531504) is 4-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc(CCCc2cc3sc(C(=O)CCC(=O)O)cc3cc2OC)c2cc(C(=O)CCC(=O)O)sc2c1.
What is the InChIKey of 4-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
The InChIKey is FAUOOVCIHNKOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O8S2/c1-36-19-10-16(20-15-27(39-25(20)14-19)22(31)7-9-29(34)35)4-3-5-17-12-24-18(11-23(17)37-2)13-26(38-24)21(30)6-8-28(32)33/h10-15H,3-9H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 4-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?
4-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-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-[6-[3-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-4-yl]propyl]-5-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 139531504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).