4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid

C27H26N2O8S2 — CID 159064964

About 4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid

4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid (PubChem CID 159064964) has the molecular formula C27H26N2O8S2 and a molecular weight of 570.65 g/mol. Its IUPAC name is 4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid
• PubChem CID: 159064964
• Molecular Formula: C27H26N2O8S2
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.11
• IUPAC Name: 4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)CCC(C)=O)nc2cc1OCCc1nc2cc(C(=O)CCC(=O)O)sc2cc1OC
• InChI: InChI=1S/C27H26N2O8S2/c1-14(30)4-5-19(32)27-29-16-10-22(21(36-3)13-24(16)39-27)37-9-8-15-20(35-2)12-23-17(28-15)11-25(38-23)18(31)6-7-26(33)34/h10-13H,4-9H2,1-3H3,(H,33,34)
• InChIKey: PJAZIMLSFOZTAC-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 141.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid?

The IUPAC name of 4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid (CID 159064964) is 4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(C)=O)nc2cc1OCCc1nc2cc(C(=O)CCC(=O)O)sc2cc1OC.

What is the InChIKey of 4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid?

The InChIKey is PJAZIMLSFOZTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O8S2/c1-14(30)4-5-19(32)27-29-16-10-22(21(36-3)13-24(16)39-27)37-9-8-15-20(35-2)12-23-17(28-15)11-25(38-23)18(31)6-7-26(33)34/h10-13H,4-9H2,1-3H3,(H,33,34).

What are the key properties of 4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid?

4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid has a molecular weight of 570.65 g/mol, XLogP of 5.14, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-5-[2-[[6-methoxy-2-(4-oxopentanoyl)-1,3-benzothiazol-5-yl]oxy]ethyl]thieno[3,2-b]pyridin-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 159064964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).