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

C26H33NO3S — CID 54211008

IUPAC7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCc1cc2cccc(C(=O)NC3C[C@@H]4C[C@H]([C@H]3CC=CCCCC(=O)O)C4(C)C)c2s1
InChIInChI=1S/C26H33NO3S/c1-16-13-17-9-8-11-20(24(17)31-16)25(30)27-22-15-18-14-21(26(18,2)3)19(22)10-6-4-5-7-12-23(28)29/h4,6,8-9,11,13,18-19,21-22H,5,7,10,12,14-15H2,1-3H3,(H,27,30)(H,28,29)/t18-,19+,21+,22?/m0/s1
InChIKeyPVYKEAQUJZKQCW-RERQMSIWSA-N
MW439.62 g/mol
LogP6.19
Rot. Bonds8

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

7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 54211008) has the molecular formula C26H33NO3S and a molecular weight of 439.62 g/mol. Its IUPAC name is 7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID54211008
Molecular FormulaC26H33NO3S
Molecular Weight439.62 g/mol
Exact Mass439.22
IUPAC Name7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCc1cc2cccc(C(=O)NC3C[C@@H]4C[C@H]([C@H]3CC=CCCCC(=O)O)C4(C)C)c2s1
InChIInChI=1S/C26H33NO3S/c1-16-13-17-9-8-11-20(24(17)31-16)25(30)27-22-15-18-14-21(26(18,2)3)19(22)10-6-4-5-7-12-23(28)29/h4,6,8-9,11,13,18-19,21-22H,5,7,10,12,14-15H2,1-3H3,(H,27,30)(H,28,29)/t18-,19+,21+,22?/m0/s1
InChIKeyPVYKEAQUJZKQCW-RERQMSIWSA-N
XLogP6.19
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.62
LogP ≤ 56.19
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 7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 54211008) is 7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is Cc1cc2cccc(C(=O)NC3C[C@@H]4C[C@H]([C@H]3CC=CCCCC(=O)O)C4(C)C)c2s1.
What is the InChIKey of 7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is PVYKEAQUJZKQCW-RERQMSIWSA-N. The full InChI is InChI=1S/C26H33NO3S/c1-16-13-17-9-8-11-20(24(17)31-16)25(30)27-22-15-18-14-21(26(18,2)3)19(22)10-6-4-5-7-12-23(28)29/h4,6,8-9,11,13,18-19,21-22H,5,7,10,12,14-15H2,1-3H3,(H,27,30)(H,28,29)/t18-,19+,21+,22?/m0/s1.
What are the key properties of 7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 439.62 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,5S)-6,6-dimethyl-3-[(2-methyl-1-benzothiophene-7-carbonyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 54211008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).