5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

C12H18N2O5S — CID 20638912

IUPAC5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESCOC(=O)N1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21
InChIInChI=1S/C12H18N2O5S/c1-19-12(18)14-10-7(13-11(14)17)6-20-8(10)4-2-3-5-9(15)16/h7-8,10H,2-6H2,1H3,(H,13,17)(H,15,16)/t7-,8-,10-/m0/s1
InChIKeyHPEVFPZVTQJJKW-NRPADANISA-N
MW302.35 g/mol
LogP1.28
Rot. Bonds5

About 5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid

5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (PubChem CID 20638912) has the molecular formula C12H18N2O5S and a molecular weight of 302.35 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
PubChem CID20638912
Molecular FormulaC12H18N2O5S
Molecular Weight302.35 g/mol
Exact Mass302.09
IUPAC Name5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESCOC(=O)N1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21
InChIInChI=1S/C12H18N2O5S/c1-19-12(18)14-10-7(13-11(14)17)6-20-8(10)4-2-3-5-9(15)16/h7-8,10H,2-6H2,1H3,(H,13,17)(H,15,16)/t7-,8-,10-/m0/s1
InChIKeyHPEVFPZVTQJJKW-NRPADANISA-N
XLogP1.28
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
The IUPAC name of 5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (CID 20638912) is 5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is COC(=O)N1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21.
What is the InChIKey of 5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
The InChIKey is HPEVFPZVTQJJKW-NRPADANISA-N. The full InChI is InChI=1S/C12H18N2O5S/c1-19-12(18)14-10-7(13-11(14)17)6-20-8(10)4-2-3-5-9(15)16/h7-8,10H,2-6H2,1H3,(H,13,17)(H,15,16)/t7-,8-,10-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid has a molecular weight of 302.35 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-3-methoxycarbonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is sourced from PubChem (CID 20638912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).