(Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C26H33NO4S — CID 59032819

About (Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 59032819) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
• PubChem CID: 59032819
• Molecular Formula: C26H33NO4S
• Molecular Weight: 455.62 g/mol
• Exact Mass: 455.21
• IUPAC Name: (Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
• SMILES: COc1ccc2scc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C/C=C\CCCC(=O)O)C4(C)C)c2c1
• InChI: InChI=1S/C26H33NO4S/c1-26(2)16-12-21(26)18(8-6-4-5-7-9-24(28)29)22(13-16)27-25(30)20-15-32-23-11-10-17(31-3)14-19(20)23/h4,6,10-11,14-16,18,21-22H,5,7-9,12-13H2,1-3H3,(H,27,30)(H,28,29)/b6-4-/t16-,18-,21+,22+/m1/s1
• InChIKey: WJLITEZYXMARTE-UBCQBOLQSA-N
• XLogP: 5.89
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.62
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 59032819) is (Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is COc1ccc2scc(C(=O)N[C@H]3C[C@H]4C[C@@H]([C@H]3C/C=C\CCCC(=O)O)C4(C)C)c2c1.

What is the InChIKey of (Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?

The InChIKey is WJLITEZYXMARTE-UBCQBOLQSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-26(2)16-12-21(26)18(8-6-4-5-7-9-24(28)29)22(13-16)27-25(30)20-15-32-23-11-10-17(31-3)14-19(20)23/h4,6,10-11,14-16,18,21-22H,5,7-9,12-13H2,1-3H3,(H,27,30)(H,28,29)/b6-4-/t16-,18-,21+,22+/m1/s1.

What are the key properties of (Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?

(Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 455.62 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1S,2R,3S,5R)-3-[(5-methoxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 59032819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).