7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

C24H33N3O2S — CID 88699333

IUPAC7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)C2CC1[C@@H](CC=CCCCC(=O)O)[C@H](C=NNC(=S)Nc1ccccc1)C2
InChIInChI=1S/C24H33N3O2S/c1-24(2)18-14-17(16-25-27-23(30)26-19-10-6-5-7-11-19)20(21(24)15-18)12-8-3-4-9-13-22(28)29/h3,5-8,10-11,16-18,20-21H,4,9,12-15H2,1-2H3,(H,28,29)(H2,26,27,30)/t17-,18?,20-,21?/m0/s1
InChIKeyAVPJXTANOWJMFN-YLJXDBKYSA-N
MW427.61 g/mol
LogP5.46
Rot. Bonds9

About 7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (PubChem CID 88699333) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
PubChem CID88699333
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
SMILESCC1(C)C2CC1[C@@H](CC=CCCCC(=O)O)[C@H](C=NNC(=S)Nc1ccccc1)C2
InChIInChI=1S/C24H33N3O2S/c1-24(2)18-14-17(16-25-27-23(30)26-19-10-6-5-7-11-19)20(21(24)15-18)12-8-3-4-9-13-22(28)29/h3,5-8,10-11,16-18,20-21H,4,9,12-15H2,1-2H3,(H,28,29)(H2,26,27,30)/t17-,18?,20-,21?/m0/s1
InChIKeyAVPJXTANOWJMFN-YLJXDBKYSA-N
XLogP5.46
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.61
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 56978739
(Z)-7-[(1S,2R,3R,5R)-6,6-dimethyl-3-[(4-phenylbenzoyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 11091552
(Z)-7-[(1S,2S,3S,4R)-3-[(phenylcarbamoylhydrazinylidene)methyl]-7-thiabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70457621
(Z)-7-[(2S,3S)-3-[[(2S)-2-hydroxy-3-phenylpropyl]amino]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 13195677
sodium (Z)-7-[(2R,4R,5S)-2-methyl-4-[(E)-(phenylcarbamothioylhydrazinylidene)methyl]-1,3-dioxan-5-yl]hept-5-enoate
CID 23680470
7-[(1S,2S,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 91010112
7-[(1S,2R,3R,5R)-3-(1-benzothiophene-3-carbonylamino)-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 91431782
(Z)-7-[(1R,2S,3S,5R)-3-[(E,3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 133126732
(E)-7-[(1S,2R,3R,5S)-3-[(3R)-3-hydroxyoct-1-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 166640030
(Z)-7-[(1S,2S,3S,5R)-6,6-dimethyl-3-[(2,2,2-trifluoroacetyl)amino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 88651085
(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid
CID 22613240
(Z)-7-[6,6-dimethyl-3-[2-(3-methylphenyl)ethenylsulfonylamino]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 67705181

Frequently Asked Questions

What is the IUPAC name of 7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The IUPAC name of 7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid (CID 88699333) is 7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is CC1(C)C2CC1[C@@H](CC=CCCCC(=O)O)[C@H](C=NNC(=S)Nc1ccccc1)C2.
What is the InChIKey of 7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
The InChIKey is AVPJXTANOWJMFN-YLJXDBKYSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-24(2)18-14-17(16-25-27-23(30)26-19-10-6-5-7-11-19)20(21(24)15-18)12-8-3-4-9-13-22(28)29/h3,5-8,10-11,16-18,20-21H,4,9,12-15H2,1-2H3,(H,28,29)(H2,26,27,30)/t17-,18?,20-,21?/m0/s1.
What are the key properties of 7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid?
7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid has a molecular weight of 427.61 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 88699333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).