methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate

C17H28N2O5S — CID 22847625

IUPACmethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate
SMILESCOC(=O)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C1CCCC(OC)O1
InChIInChI=1S/C17H28N2O5S/c1-22-14-8-4-6-12(24-14)10(16(20)23-2)5-3-7-13-15-11(9-25-13)18-17(21)19-15/h10-15H,3-9H2,1-2H3,(H2,18,19,21)/t10?,11-,12?,13-,14?,15-/m0/s1
InChIKeyUBJOFQQUKHAJOH-PBQSGJBNSA-N
MW372.49 g/mol
LogP1.65
Rot. Bonds7

About methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate

methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate (PubChem CID 22847625) has the molecular formula C17H28N2O5S and a molecular weight of 372.49 g/mol. Its IUPAC name is methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate.

Molecular Properties

Compound Namemethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate
PubChem CID22847625
Molecular FormulaC17H28N2O5S
Molecular Weight372.49 g/mol
Exact Mass372.17
IUPAC Namemethyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate
SMILESCOC(=O)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C1CCCC(OC)O1
InChIInChI=1S/C17H28N2O5S/c1-22-14-8-4-6-12(24-14)10(16(20)23-2)5-3-7-13-15-11(9-25-13)18-17(21)19-15/h10-15H,3-9H2,1-2H3,(H2,18,19,21)/t10?,11-,12?,13-,14?,15-/m0/s1
InChIKeyUBJOFQQUKHAJOH-PBQSGJBNSA-N
XLogP1.65
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid
CID 54190060
methyl (2R)-5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-ethylpentanoate
CID 101178922
2,3-bis[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]butanedioic acid
CID 91271809
methyl 5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[(2R,5S)-3,4,5-trihydroxy-2,3,4,5,6,6-hexamethyloxan-2-yl]pentanoate
CID 87674528
methyl 5-[(3aR,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 97103871
N-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentan-2-yl]-2-methylpropanamide
CID 138485148
N-(dimethoxymethyl)-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 59742679
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-[2-(methylamino)acetyl]pentanamide
CID 131724269
2-[3-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]propyl]-7-amino-7-oxoheptanoic acid
CID 123858691
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide;hydrochloride
CID 137321035
(4R)-4-(5-oxohexyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 143433053
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(1,2-diaminoethyl)pentanoic acid;hydrobromide
CID 87338970

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate?
The IUPAC name of methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate (CID 22847625) is methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate.
What is the SMILES notation for methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate?
The canonical SMILES for methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate is COC(=O)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C1CCCC(OC)O1.
What is the InChIKey of methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate?
The InChIKey is UBJOFQQUKHAJOH-PBQSGJBNSA-N. The full InChI is InChI=1S/C17H28N2O5S/c1-22-14-8-4-6-12(24-14)10(16(20)23-2)5-3-7-13-15-11(9-25-13)18-17(21)19-15/h10-15H,3-9H2,1-2H3,(H2,18,19,21)/t10?,11-,12?,13-,14?,15-/m0/s1.
What are the key properties of methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate?
methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate has a molecular weight of 372.49 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-(6-methoxyoxan-2-yl)pentanoate is sourced from PubChem (CID 22847625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).