actinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate

C25H31AcNO4S — CID 59954383

IUPACactinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate
SMILESCOC(=O)CCC/C=C(/C)C[C@@H]1C(NC(=O)c2csc3ccc(O)cc23)[C@@H]2CC[C@H]1C2.[Ac]
InChIInChI=1S/C25H31NO4S.Ac/c1-15(5-3-4-6-23(28)30-2)11-19-16-7-8-17(12-16)24(19)26-25(29)21-14-31-22-10-9-18(27)13-20(21)22;/h5,9-10,13-14,16-17,19,24,27H,3-4,6-8,11-12H2,1-2H3,(H,26,29);/b15-5-;/t16-,17+,19-,24?;/m0./s1
InChIKeyODJZDHVPXNFKHX-KVPWWRSASA-N
MW668.59 g/mol
LogP5.43
Rot. Bonds8

About actinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate

actinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate (PubChem CID 59954383) has the molecular formula C25H31AcNO4S and a molecular weight of 668.59 g/mol. Its IUPAC name is actinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate.

Molecular Properties

Compound Nameactinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate
PubChem CID59954383
Molecular FormulaC25H31AcNO4S
Molecular Weight668.59 g/mol
Exact Mass668.23
IUPAC Nameactinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate
SMILESCOC(=O)CCC/C=C(/C)C[C@@H]1C(NC(=O)c2csc3ccc(O)cc23)[C@@H]2CC[C@H]1C2.[Ac]
InChIInChI=1S/C25H31NO4S.Ac/c1-15(5-3-4-6-23(28)30-2)11-19-16-7-8-17(12-16)24(19)26-25(29)21-14-31-22-10-9-18(27)13-20(21)22;/h5,9-10,13-14,16-17,19,24,27H,3-4,6-8,11-12H2,1-2H3,(H,26,29);/b15-5-;/t16-,17+,19-,24?;/m0./s1
InChIKeyODJZDHVPXNFKHX-KVPWWRSASA-N
XLogP5.43
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.59
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of actinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate?
The IUPAC name of actinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate (CID 59954383) is actinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate.
What is the SMILES notation for actinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate?
The canonical SMILES for actinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate is COC(=O)CCC/C=C(/C)C[C@@H]1C(NC(=O)c2csc3ccc(O)cc23)[C@@H]2CC[C@H]1C2.[Ac].
What is the InChIKey of actinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate?
The InChIKey is ODJZDHVPXNFKHX-KVPWWRSASA-N. The full InChI is InChI=1S/C25H31NO4S.Ac/c1-15(5-3-4-6-23(28)30-2)11-19-16-7-8-17(12-16)24(19)26-25(29)21-14-31-22-10-9-18(27)13-20(21)22;/h5,9-10,13-14,16-17,19,24,27H,3-4,6-8,11-12H2,1-2H3,(H,26,29);/b15-5-;/t16-,17+,19-,24?;/m0./s1.
What are the key properties of actinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate?
actinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate has a molecular weight of 668.59 g/mol, XLogP of 5.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;methyl (Z)-7-[(1S,2S,4R)-3-[(5-hydroxy-1-benzothiophene-3-carbonyl)amino]-2-bicyclo[2.2.1]heptanyl]-6-methylhept-5-enoate is sourced from PubChem (CID 59954383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).