7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid

C24H33N3O2S — CID 56978739

IUPAC7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
SMILESCC(=NNC(=S)Nc1ccccc1)[C@H]1C2CCC(CC2)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C24H33N3O2S/c1-17(26-27-24(30)25-20-9-5-4-6-10-20)23-19-15-13-18(14-16-19)21(23)11-7-2-3-8-12-22(28)29/h2,4-7,9-10,18-19,21,23H,3,8,11-16H2,1H3,(H,28,29)(H2,25,27,30)/t18?,19?,21-,23-/m0/s1
InChIKeyDLGSHXFEROYYMK-CBAUXESMSA-N
MW427.61 g/mol
LogP5.60
Rot. Bonds9

About 7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid

7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid (PubChem CID 56978739) has the molecular formula C24H33N3O2S and a molecular weight of 427.61 g/mol. Its IUPAC name is 7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
PubChem CID56978739
Molecular FormulaC24H33N3O2S
Molecular Weight427.61 g/mol
Exact Mass427.23
IUPAC Name7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
SMILESCC(=NNC(=S)Nc1ccccc1)[C@H]1C2CCC(CC2)[C@@H]1CC=CCCCC(=O)O
InChIInChI=1S/C24H33N3O2S/c1-17(26-27-24(30)25-20-9-5-4-6-10-20)23-19-15-13-18(14-16-19)21(23)11-7-2-3-8-12-22(28)29/h2,4-7,9-10,18-19,21,23H,3,8,11-16H2,1H3,(H,28,29)(H2,25,27,30)/t18?,19?,21-,23-/m0/s1
InChIKeyDLGSHXFEROYYMK-CBAUXESMSA-N
XLogP5.60
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 ≤ 55.60
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'}

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Related Compounds

(Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88741148
(E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 139977549
7-[(2R,3R)-6,6-dimethyl-3-[(phenylcarbamothioylhydrazinylidene)methyl]-2-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 88699333
(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-[3-[2-[(4-methoxyphenyl)carbamothioylamino]propyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88674753
(E)-7-[3,5-dihydroxy-2-(phenylcarbamoyloxymethyl)cyclopentyl]hept-5-enoic acid
CID 22613240
7-[(1R,2R,3R,4S)-3-[[(1-anilino-1-oxopropan-2-yl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 54531769
(Z)-7-[(1R,2R,3R,4S)-3-[[(4-anilino-4-oxobutanoyl)amino]methyl]-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid
CID 70425945
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
7-[3-[[(4-fluorobenzoyl)hydrazinylidene]methyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 57089380
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428471

Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?
The IUPAC name of 7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid (CID 56978739) is 7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?
The canonical SMILES for 7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid is CC(=NNC(=S)Nc1ccccc1)[C@H]1C2CCC(CC2)[C@@H]1CC=CCCCC(=O)O.
What is the InChIKey of 7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?
The InChIKey is DLGSHXFEROYYMK-CBAUXESMSA-N. The full InChI is InChI=1S/C24H33N3O2S/c1-17(26-27-24(30)25-20-9-5-4-6-10-20)23-19-15-13-18(14-16-19)21(23)11-7-2-3-8-12-22(28)29/h2,4-7,9-10,18-19,21,23H,3,8,11-16H2,1H3,(H,28,29)(H2,25,27,30)/t18?,19?,21-,23-/m0/s1.
What are the key properties of 7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid?
7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid has a molecular weight of 427.61 g/mol, XLogP of 5.60, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid is sourced from PubChem (CID 56978739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).