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

C57H54N2O15S4 — CID 139546929

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

4-[5-[6-[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzothiophen-5-yl]-4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]-3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]hexyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (PubChem CID 139546929) has the molecular formula C57H54N2O15S4 and a molecular weight of 1135.33 g/mol. Its IUPAC name is 4-[5-[6-[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzothiophen-5-yl]-4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]-3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]hexyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[5-[6-[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzothiophen-5-yl]-4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]-3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]hexyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• PubChem CID: 139546929
• Molecular Formula: C57H54N2O15S4
• Molecular Weight: 1135.33 g/mol
• Exact Mass: 1134.24
• IUPAC Name: 4-[5-[6-[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzothiophen-5-yl]-4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]-3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]hexyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid
• SMILES: COc1cc2sc(C(=O)CCC(N)=O)cc2cc1CCC(c1cc2cc(C(=O)CCC(=O)O)sc2cc1OC)C(CCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC)c1nc2cc(C(=O)CCC(=O)O)sc2cc1OC
• InChI: InChI=1S/C57H54N2O15S4/c1-71-41-24-45-30(20-49(75-45)37(60)9-13-53(58)64)17-28(41)5-7-33(35-19-32-22-51(39(62)11-15-55(67)68)77-47(32)26-43(35)73-3)34(57-44(74-4)27-48-36(59-57)23-52(78-48)40(63)12-16-56(69)70)8-6-29-18-31-21-50(38(61)10-14-54(65)66)76-46(31)25-42(29)72-2/h17-27,33-34H,5-16H2,1-4H3,(H2,58,64)(H,65,66)(H,67,68)(H,69,70)
• InChIKey: CWQFRTFOYJBBRR-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 273.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 29
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1135.33
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of 4-[5-[6-[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzothiophen-5-yl]-4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]-3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]hexyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid (CID 139546929) is 4-[5-[6-[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzothiophen-5-yl]-4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]-3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]hexyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid.

What is the SMILES notation for 4-[5-[6-[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzothiophen-5-yl]-4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]-3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]hexyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid?

The canonical SMILES for 4-[5-[6-[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzothiophen-5-yl]-4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]-3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]hexyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is COc1cc2sc(C(=O)CCC(N)=O)cc2cc1CCC(c1cc2cc(C(=O)CCC(=O)O)sc2cc1OC)C(CCc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC)c1nc2cc(C(=O)CCC(=O)O)sc2cc1OC.

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

The InChIKey is CWQFRTFOYJBBRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H54N2O15S4/c1-71-41-24-45-30(20-49(75-45)37(60)9-13-53(58)64)17-28(41)5-7-33(35-19-32-22-51(39(62)11-15-55(67)68)77-47(32)26-43(35)73-3)34(57-44(74-4)27-48-36(59-57)23-52(78-48)40(63)12-16-56(69)70)8-6-29-18-31-21-50(38(61)10-14-54(65)66)76-46(31)25-42(29)72-2/h17-27,33-34H,5-16H2,1-4H3,(H2,58,64)(H,65,66)(H,67,68)(H,69,70).

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

4-[5-[6-[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzothiophen-5-yl]-4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]-3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]hexyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid has a molecular weight of 1135.33 g/mol, XLogP of 11.70, 29 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[6-[2-(4-amino-4-oxobutanoyl)-6-methoxy-1-benzothiophen-5-yl]-4-[2-(3-carboxypropanoyl)-6-methoxy-1-benzothiophen-5-yl]-3-[2-(3-carboxypropanoyl)-6-methoxythieno[3,2-b]pyridin-5-yl]hexyl]-6-methoxy-1-benzothiophen-2-yl]-4-oxobutanoic acid is sourced from PubChem (CID 139546929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).