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

C28H27NO8S2 — CID 139531790

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

4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 139531790) has the molecular formula C28H27NO8S2 and a molecular weight of 569.66 g/mol. Its IUPAC name is 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• PubChem CID: 139531790
• Molecular Formula: C28H27NO8S2
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.12
• IUPAC Name: 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCc1nc2cc(C(=O)CCC(=O)O)sc2cc1OC
• InChI: InChI=1S/C28H27NO8S2/c1-36-21-13-23-16(11-25(38-23)19(30)6-8-27(32)33)10-15(21)4-3-5-17-22(37-2)14-24-18(29-17)12-26(39-24)20(31)7-9-28(34)35/h10-14H,3-9H2,1-2H3,(H,32,33)(H,34,35)
• InChIKey: SAFKLZPKZKJBPZ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 140.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 139531790) is 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-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-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(=O)O)cc2cc1CCCc1nc2cc(C(=O)CCC(=O)O)sc2cc1OC.

What is the InChIKey of 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The InChIKey is SAFKLZPKZKJBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO8S2/c1-36-21-13-23-16(11-25(38-23)19(30)6-8-27(32)33)10-15(21)4-3-5-17-22(37-2)14-24-18(29-17)12-26(39-24)20(31)7-9-28(34)35/h10-14H,3-9H2,1-2H3,(H,32,33)(H,34,35).

What are the key properties of 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 569.66 g/mol, XLogP of 5.80, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]propyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 139531790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).