(E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

C23H31N3O2S — CID 139977549

IUPAC(E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESC/C(=N\N(C(N)=S)c1ccccc1)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C23H31N3O2S/c1-16(25-26(23(24)29)19-9-5-4-6-10-19)22-18-14-13-17(15-18)20(22)11-7-2-3-8-12-21(27)28/h2,4-7,9-10,17-18,20,22H,3,8,11-15H2,1H3,(H2,24,29)(H,27,28)/b7-2+,25-16+/t17-,18+,20-,22-/m0/s1
InChIKeyQJMQQJJBPMFIJG-XYUHORQMSA-N
MW413.59 g/mol
LogP4.98
Rot. Bonds9

About (E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid

(E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid (PubChem CID 139977549) has the molecular formula C23H31N3O2S and a molecular weight of 413.59 g/mol. Its IUPAC name is (E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
PubChem CID139977549
Molecular FormulaC23H31N3O2S
Molecular Weight413.59 g/mol
Exact Mass413.21
IUPAC Name(E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
SMILESC/C(=N\N(C(N)=S)c1ccccc1)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C/C=C/CCCC(=O)O
InChIInChI=1S/C23H31N3O2S/c1-16(25-26(23(24)29)19-9-5-4-6-10-19)22-18-14-13-17(15-18)20(22)11-7-2-3-8-12-21(27)28/h2,4-7,9-10,17-18,20,22H,3,8,11-15H2,1H3,(H2,24,29)(H,27,28)/b7-2+,25-16+/t17-,18+,20-,22-/m0/s1
InChIKeyQJMQQJJBPMFIJG-XYUHORQMSA-N
XLogP4.98
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.59
LogP ≤ 54.98
H-Bond Donors ≤ 52
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

7-[(2S,3S)-3-[C-methyl-N-(phenylcarbamothioylamino)carbonimidoyl]-2-bicyclo[2.2.2]octanyl]hept-5-enoic acid
CID 56978739
(Z)-7-[3-[N-[(4-fluorobenzoyl)amino]-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 88741148
7-[(1S,2S,3R,4R)-3-phenoxy-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54249380
7-[3-[(benzhydrylidenehydrazinylidene)methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57272710
(Z)-7-[(1S,2S,3R,4R)-3-[[3-[benzoyl(ethyl)amino]propanoylamino]methyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70408640
(Z)-7-[(1S,2S,3R,4R)-3-(benzylsulfanylmethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428471
(Z)-7-[(1S,2S,3R,4R)-3-(phenylmethoxymethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70428810
7-[(1R,2R,3R,4S)-3-(3-hydroxy-3-phenylprop-1-enyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57211571
(Z)-7-[(1R,2R,3R,4S)-3-[(4-phenylbenzoyl)amino]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 58697859
(Z)-7-[(1S,2S,3R,4R)-3-(2-benzylsulfanylethyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 70429726
7-[(1S,2S,3R,4R)-3-(4-phenylsulfanylbutyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 54028185
7-[(1R,2R,3S,4S)-3-(3-hydroxy-4-phenylpentyl)-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid
CID 57158350

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The IUPAC name of (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) is (E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is C/C(=N\N(C(N)=S)c1ccccc1)[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C/C=C/CCCC(=O)O.
What is the InChIKey of (E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
The InChIKey is QJMQQJJBPMFIJG-XYUHORQMSA-N. The full InChI is InChI=1S/C23H31N3O2S/c1-16(25-26(23(24)29)19-9-5-4-6-10-19)22-18-14-13-17(15-18)20(22)11-7-2-3-8-12-21(27)28/h2,4-7,9-10,17-18,20,22H,3,8,11-15H2,1H3,(H2,24,29)(H,27,28)/b7-2+,25-16+/t17-,18+,20-,22-/m0/s1.
What are the key properties of (E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid?
(E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid has a molecular weight of 413.59 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1S,2S,3S,4R)-3-[(E)-N-(N-carbamothioylanilino)-C-methylcarbonimidoyl]-2-bicyclo[2.2.1]heptanyl]hept-5-enoic acid is sourced from PubChem (CID 139977549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).