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

C25H31NO4S — CID 59032840

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

(Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 59032840) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is (Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

• Compound Name: (Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
• PubChem CID: 59032840
• Molecular Formula: C25H31NO4S
• Molecular Weight: 441.59 g/mol
• Exact Mass: 441.20
• IUPAC Name: (Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
• SMILES: CC1(C)[C@@H]2C[C@@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(O)cc34)[C@H]1C2
• InChI: InChI=1S/C25H31NO4S/c1-25(2)16-11-15(7-5-3-4-6-8-22(28)29)23(20(25)12-16)26-24(30)19-14-31-21-10-9-17(27)13-18(19)21/h3,5,9-10,13-16,20,23,27H,4,6-8,11-12H2,1-2H3,(H,26,30)(H,28,29)/b5-3-/t15-,16-,20-,23-/m1/s1
• InChIKey: ZXBHFWFKSIYJEK-NFVMVMOOSA-N
• XLogP: 5.59
• TPSA: 86.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.59
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	3
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,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?

The IUPAC name of (Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 59032840) is (Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

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

The canonical SMILES for (Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CC1(C)[C@@H]2C[C@@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(O)cc34)[C@H]1C2.

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

The InChIKey is ZXBHFWFKSIYJEK-NFVMVMOOSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-25(2)16-11-15(7-5-3-4-6-8-22(28)29)23(20(25)12-16)26-24(30)19-14-31-21-10-9-17(27)13-18(19)21/h3,5,9-10,13-16,20,23,27H,4,6-8,11-12H2,1-2H3,(H,26,30)(H,28,29)/b5-3-/t15-,16-,20-,23-/m1/s1.

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

(Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 441.59 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-7-[(1S,2R,3R,5R)-2-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 59032840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).