(Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C23H26FNO3S — CID 139882895

About (Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 139882895) has the molecular formula C23H26FNO3S and a molecular weight of 415.53 g/mol. Its IUPAC name is (Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
• PubChem CID: 139882895
• Molecular Formula: C23H26FNO3S
• Molecular Weight: 415.53 g/mol
• Exact Mass: 415.16
• IUPAC Name: (Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
• SMILES: O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NC(=O)c1csc2ccc(F)cc12
• InChI: InChI=1S/C23H26FNO3S/c24-16-9-10-20-18(12-16)19(13-29-20)23(28)25-22-15-8-7-14(11-15)17(22)5-3-1-2-4-6-21(26)27/h1,3,9-10,12-15,17,22H,2,4-8,11H2,(H,25,28)(H,26,27)/b3-1-/t14-,15+,17+,22+/m1/s1
• InChIKey: OMMUBLYEIVYEBY-MIQSNPJRSA-N
• XLogP: 5.39
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.53
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (CID 139882895) is (Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

What is the SMILES notation for (Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?

The canonical SMILES for (Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NC(=O)c1csc2ccc(F)cc12.

What is the InChIKey of (Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?

The InChIKey is OMMUBLYEIVYEBY-MIQSNPJRSA-N. The full InChI is InChI=1S/C23H26FNO3S/c24-16-9-10-20-18(12-16)19(13-29-20)23(28)25-22-15-8-7-14(11-15)17(22)5-3-1-2-4-6-21(26)27/h1,3,9-10,12-15,17,22H,2,4-8,11H2,(H,25,28)(H,26,27)/b3-1-/t14-,15+,17+,22+/m1/s1.

What are the key properties of (Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?

(Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 415.53 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1R,2S,3S,4S)-3-[(5-fluoro-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 139882895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).