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

C19H25N3O4S — CID 52905088

IUPACethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIInChI=1S/C19H25N3O4S/c1-2-26-18(24)12-7-9-13(10-8-12)20-16(23)6-4-3-5-15-17-14(11-27-15)21-19(25)22-17/h7-10,14-15,17H,2-6,11H2,1H3,(H,20,23)(H2,21,22,25)/t14-,15-,17-/m0/s1
InChIKeyKHENEYZEEQJVHN-ZOBUZTSGSA-N
MW391.49 g/mol
LogP2.53
Rot. Bonds8

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

ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate (PubChem CID 52905088) has the molecular formula C19H25N3O4S and a molecular weight of 391.49 g/mol. Its IUPAC name is ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
PubChem CID52905088
Molecular FormulaC19H25N3O4S
Molecular Weight391.49 g/mol
Exact Mass391.16
IUPAC Nameethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1
InChIInChI=1S/C19H25N3O4S/c1-2-26-18(24)12-7-9-13(10-8-12)20-16(23)6-4-3-5-15-17-14(11-27-15)21-19(25)22-17/h7-10,14-15,17H,2-6,11H2,1H3,(H,20,23)(H2,21,22,25)/t14-,15-,17-/m0/s1
InChIKeyKHENEYZEEQJVHN-ZOBUZTSGSA-N
XLogP2.53
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 52.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 171317977
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
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
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
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
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
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
[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]sulfonyl-(2-aminoethyl)azanide;iridium(3+)
CID 137348356

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate?
The IUPAC name of 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) is ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate?
The canonical SMILES for ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)cc1.
What is the InChIKey of ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate?
The InChIKey is KHENEYZEEQJVHN-ZOBUZTSGSA-N. The full InChI is InChI=1S/C19H25N3O4S/c1-2-26-18(24)12-7-9-13(10-8-12)20-16(23)6-4-3-5-15-17-14(11-27-15)21-19(25)22-17/h7-10,14-15,17H,2-6,11H2,1H3,(H,20,23)(H2,21,22,25)/t14-,15-,17-/m0/s1.
What are the key properties of ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate?
ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate has a molecular weight of 391.49 g/mol, XLogP of 2.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate is sourced from PubChem (CID 52905088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).