3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

C40H33ClN4O8S — CID 6659580

About 3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid

3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (PubChem CID 6659580) has the molecular formula C40H33ClN4O8S and a molecular weight of 765.24 g/mol. Its IUPAC name is 3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• PubChem CID: 6659580
• Molecular Formula: C40H33ClN4O8S
• Molecular Weight: 765.24 g/mol
• Exact Mass: 764.17
• IUPAC Name: 3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid
• SMILES: Cc1c(-c2cc(N3C(=O)[C@@H]4C[C@@H]5C(=CC[C@@H]6C(=O)N(c7cccc(C(=O)O)c7)C(=O)[C@@H]65)[C@H](c5ccc(CO)o5)[C@]4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C40H33ClN4O8S/c1-18-25-14-20(41)7-12-30(25)54-34(18)28-16-31(43(3)42-28)45-36(48)27-15-26-23(33(40(27,2)39(45)52)29-11-8-22(17-46)53-29)9-10-24-32(26)37(49)44(35(24)47)21-6-4-5-19(13-21)38(50)51/h4-9,11-14,16,24,26-27,32-33,46H,10,15,17H2,1-3H3,(H,50,51)/t24-,26+,27-,32-,33+,40+/m0/s1
• InChIKey: FMQDVYJGPIBHRA-YTMPCGRBSA-N
• XLogP: 6.48
• TPSA: 163.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	765.24
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The IUPAC name of 3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid (CID 6659580) is 3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid.

What is the SMILES notation for 3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The canonical SMILES for 3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is Cc1c(-c2cc(N3C(=O)[C@@H]4C[C@@H]5C(=CC[C@@H]6C(=O)N(c7cccc(C(=O)O)c7)C(=O)[C@@H]65)[C@H](c5ccc(CO)o5)[C@]4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

What is the InChIKey of 3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

The InChIKey is FMQDVYJGPIBHRA-YTMPCGRBSA-N. The full InChI is InChI=1S/C40H33ClN4O8S/c1-18-25-14-20(41)7-12-30(25)54-34(18)28-16-31(43(3)42-28)45-36(48)27-15-26-23(33(40(27,2)39(45)52)29-11-8-22(17-46)53-29)9-10-24-32(26)37(49)44(35(24)47)21-6-4-5-19(13-21)38(50)51/h4-9,11-14,16,24,26-27,32-33,46H,10,15,17H2,1-3H3,(H,50,51)/t24-,26+,27-,32-,33+,40+/m0/s1.

What are the key properties of 3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid?

3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid has a molecular weight of 765.24 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aS,6S,6aS,9aR,10aS,10bR)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-[5-(hydroxymethyl)furan-2-yl]-6a-methyl-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindol-2-yl]benzoic acid is sourced from PubChem (CID 6659580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).