(3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

C31H28ClN3O4S — CID 6637436

About (3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

(3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 6637436) has the molecular formula C31H28ClN3O4S and a molecular weight of 574.10 g/mol. Its IUPAC name is (3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

• Compound Name: (3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
• PubChem CID: 6637436
• Molecular Formula: C31H28ClN3O4S
• Molecular Weight: 574.10 g/mol
• Exact Mass: 573.15
• IUPAC Name: (3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
• SMILES: C=CC1=CC[C@H]2C(=O)N(c3cc(-c4sc5ccc(Cl)cc5c4C)nn3C)C(=O)[C@@]2(C)[C@H]1c1ccc(O)c(OC)c1
• InChI: InChI=1S/C31H28ClN3O4S/c1-6-17-7-10-21-29(37)35(30(38)31(21,3)27(17)18-8-11-23(36)24(13-18)39-5)26-15-22(33-34(26)4)28-16(2)20-14-19(32)9-12-25(20)40-28/h6-9,11-15,21,27,36H,1,10H2,2-5H3/t21-,27+,31+/m0/s1
• InChIKey: RHGJZEDYVRVRLN-MVJJOESFSA-N
• XLogP: 6.77
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.10
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?

The IUPAC name of (3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 6637436) is (3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.

What is the SMILES notation for (3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?

The canonical SMILES for (3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CC[C@H]2C(=O)N(c3cc(-c4sc5ccc(Cl)cc5c4C)nn3C)C(=O)[C@@]2(C)[C@H]1c1ccc(O)c(OC)c1.

What is the InChIKey of (3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?

The InChIKey is RHGJZEDYVRVRLN-MVJJOESFSA-N. The full InChI is InChI=1S/C31H28ClN3O4S/c1-6-17-7-10-21-29(37)35(30(38)31(21,3)27(17)18-8-11-23(36)24(13-18)39-5)26-15-22(33-34(26)4)28-16(2)20-14-19(32)9-12-25(20)40-28/h6-9,11-15,21,27,36H,1,10H2,2-5H3/t21-,27+,31+/m0/s1.

What are the key properties of (3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?

(3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 574.10 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7R,7aS)-2-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-6-ethenyl-7-(4-hydroxy-3-methoxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 6637436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).