N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide

C25H33NO2S — CID 90844322

IUPACN-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide
SMILESCCCC/C=C\C[C@H]1C[C@H]2C[C@@H]([C@@H]1NC(=O)c1csc3ccc(O)cc13)C2(C)C
InChIInChI=1S/C25H33NO2S/c1-4-5-6-7-8-9-16-12-17-13-21(25(17,2)3)23(16)26-24(28)20-15-29-22-11-10-18(27)14-19(20)22/h7-8,10-11,14-17,21,23,27H,4-6,9,12-13H2,1-3H3,(H,26,28)/b8-7-/t16-,17-,21-,23+/m0/s1
InChIKeyXNJLDYVUIZBGHV-PGCVWPBPSA-N
MW411.61 g/mol
LogP6.52
Rot. Bonds7

About N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide

N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide (PubChem CID 90844322) has the molecular formula C25H33NO2S and a molecular weight of 411.61 g/mol. Its IUPAC name is N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide
PubChem CID90844322
Molecular FormulaC25H33NO2S
Molecular Weight411.61 g/mol
Exact Mass411.22
IUPAC NameN-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide
SMILESCCCC/C=C\C[C@H]1C[C@H]2C[C@@H]([C@@H]1NC(=O)c1csc3ccc(O)cc13)C2(C)C
InChIInChI=1S/C25H33NO2S/c1-4-5-6-7-8-9-16-12-17-13-21(25(17,2)3)23(16)26-24(28)20-15-29-22-11-10-18(27)14-19(20)22/h7-8,10-11,14-17,21,23,27H,4-6,9,12-13H2,1-3H3,(H,26,28)/b8-7-/t16-,17-,21-,23+/m0/s1
InChIKeyXNJLDYVUIZBGHV-PGCVWPBPSA-N
XLogP6.52
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.61
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide (CID 90844322) is N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide is CCCC/C=C\C[C@H]1C[C@H]2C[C@@H]([C@@H]1NC(=O)c1csc3ccc(O)cc13)C2(C)C.
What is the InChIKey of N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide?
The InChIKey is XNJLDYVUIZBGHV-PGCVWPBPSA-N. The full InChI is InChI=1S/C25H33NO2S/c1-4-5-6-7-8-9-16-12-17-13-21(25(17,2)3)23(16)26-24(28)20-15-29-22-11-10-18(27)14-19(20)22/h7-8,10-11,14-17,21,23,27H,4-6,9,12-13H2,1-3H3,(H,26,28)/b8-7-/t16-,17-,21-,23+/m0/s1.
What are the key properties of N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide?
N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide has a molecular weight of 411.61 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S,5S)-3-[(Z)-hept-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-5-hydroxy-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 90844322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).