ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate

C24H31N3O5S — CID 90747731

IUPACethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate
SMILESCCOC(=O)C(C=Cc1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1)=CCO
InChIInChI=1S/C24H31N3O5S/c1-2-32-23(30)17(13-14-28)10-7-16-8-11-18(12-9-16)25-21(29)6-4-3-5-20-22-19(15-33-20)26-24(31)27-22/h7-13,19-20,22,28H,2-6,14-15H2,1H3,(H,25,29)(H2,26,27,31)/t19-,20-,22-/m0/s1
InChIKeyYFQZGDZTJCYBME-ONTIZHBOSA-N
MW473.60 g/mol
LogP2.85
Rot. Bonds11

About ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate

ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate (PubChem CID 90747731) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate
PubChem CID90747731
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Nameethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate
SMILESCCOC(=O)C(C=Cc1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1)=CCO
InChIInChI=1S/C24H31N3O5S/c1-2-32-23(30)17(13-14-28)10-7-16-8-11-18(12-9-16)25-21(29)6-4-3-5-20-22-19(15-33-20)26-24(31)27-22/h7-13,19-20,22,28H,2-6,14-15H2,1H3,(H,25,29)(H2,26,27,31)/t19-,20-,22-/m0/s1
InChIKeyYFQZGDZTJCYBME-ONTIZHBOSA-N
XLogP2.85
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-[(E)-2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate
CID 59141369
ethyl (E)-2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethyl]-4-hydroxybut-2-enoate
CID 143732889
ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 52905088
[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
CID 139025555
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(1-aminoethyl)phenyl]pentanamide
CID 165340874
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-propan-2-ylphenyl)pentanamide
CID 34362200
4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 171317977
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 95397007
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-aminophenyl)pentanamide
CID 139783405
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(6-amino-3-pyridinyl)pentanamide;hydrochloride
CID 119515903
methyl 2-diphenylphosphanyl-4-[5-[(4R)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 59064646
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-fluoro-2-methylphenyl)pentanamide
CID 40873336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate?
The IUPAC name of ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate (CID 90747731) is ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate.
What is the SMILES notation for ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate?
The canonical SMILES for ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate is CCOC(=O)C(C=Cc1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1)=CCO.
What is the InChIKey of ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate?
The InChIKey is YFQZGDZTJCYBME-ONTIZHBOSA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-2-32-23(30)17(13-14-28)10-7-16-8-11-18(12-9-16)25-21(29)6-4-3-5-20-22-19(15-33-20)26-24(31)27-22/h7-13,19-20,22,28H,2-6,14-15H2,1H3,(H,25,29)(H2,26,27,31)/t19-,20-,22-/m0/s1.
What are the key properties of ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate?
ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate has a molecular weight of 473.60 g/mol, XLogP of 2.85, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate is sourced from PubChem (CID 90747731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).