(2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

C27H23N3O3S — CID 1192432

About (2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide

(2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (PubChem CID 1192432) has the molecular formula C27H23N3O3S and a molecular weight of 469.57 g/mol. Its IUPAC name is (2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
• PubChem CID: 1192432
• Molecular Formula: C27H23N3O3S
• Molecular Weight: 469.57 g/mol
• Exact Mass: 469.15
• IUPAC Name: (2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
• SMILES: C[C@@H]1CCc2c(sc(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)c2C#N)C1
• InChI: InChI=1S/C27H23N3O3S/c1-16-11-12-18-21(15-28)25(34-23(18)13-16)29-24(31)22(14-17-7-3-2-4-8-17)30-26(32)19-9-5-6-10-20(19)27(30)33/h2-10,16,22H,11-14H2,1H3,(H,29,31)/t16-,22-/m1/s1
• InChIKey: CFHKVIIZIKKBEB-OPAMFIHVSA-N
• XLogP: 4.59
• TPSA: 90.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.57
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?

The IUPAC name of (2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide (CID 1192432) is (2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide.

What is the SMILES notation for (2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?

The canonical SMILES for (2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is C[C@@H]1CCc2c(sc(NC(=O)[C@@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)c2C#N)C1.

What is the InChIKey of (2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?

The InChIKey is CFHKVIIZIKKBEB-OPAMFIHVSA-N. The full InChI is InChI=1S/C27H23N3O3S/c1-16-11-12-18-21(15-28)25(34-23(18)13-16)29-24(31)22(14-17-7-3-2-4-8-17)30-26(32)19-9-5-6-10-20(19)27(30)33/h2-10,16,22H,11-14H2,1H3,(H,29,31)/t16-,22-/m1/s1.

What are the key properties of (2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide?

(2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide has a molecular weight of 469.57 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide is sourced from PubChem (CID 1192432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).