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

C12H18N2O5S — CID 54190060

IUPAC5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid
SMILESCOC(=O)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-19-11(17)6(10(15)16)3-2-4-8-9-7(5-20-8)13-12(18)14-9/h6-9H,2-5H2,1H3,(H,15,16)(H2,13,14,18)/t6?,7-,8-,9-/m0/s1
InChIKeyPHWLFDXICSNQFI-UYXKVSBOSA-N
MW302.35 g/mol
LogP0.20
Rot. Bonds6

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

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid (PubChem CID 54190060) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid
PubChem CID54190060
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid
SMILESCOC(=O)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O
InChIInChI=1S/C12H18N2O5S/c1-19-11(17)6(10(15)16)3-2-4-8-9-7(5-20-8)13-12(18)14-9/h6-9H,2-5H2,1H3,(H,15,16)(H2,13,14,18)/t6?,7-,8-,9-/m0/s1
InChIKeyPHWLFDXICSNQFI-UYXKVSBOSA-N
XLogP0.20
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid?
The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid (CID 54190060) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid.
What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid?
The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid is COC(=O)C(CCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(=O)O.
What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid?
The InChIKey is PHWLFDXICSNQFI-UYXKVSBOSA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-19-11(17)6(10(15)16)3-2-4-8-9-7(5-20-8)13-12(18)14-9/h6-9H,2-5H2,1H3,(H,15,16)(H2,13,14,18)/t6?,7-,8-,9-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid?
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid has a molecular weight of 302.35 g/mol, XLogP of 0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-2-methoxycarbonylpentanoic acid is sourced from PubChem (CID 54190060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).