5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

C10H14N2O3S — CID 118363561

IUPAC5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SCC2NC(=O)N=C21
InChIInChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7H,1-5H2,(H,11,15)(H,13,14)/t6?,7-/m0/s1
InChIKeyMQCVENWBQWFPBY-MLWJPKLSSA-N
MW242.30 g/mol
LogP1.28
Rot. Bonds5

About 5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid

5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid (PubChem CID 118363561) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
PubChem CID118363561
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESO=C(O)CCCC[C@@H]1SCC2NC(=O)N=C21
InChIInChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7H,1-5H2,(H,11,15)(H,13,14)/t6?,7-/m0/s1
InChIKeyMQCVENWBQWFPBY-MLWJPKLSSA-N
XLogP1.28
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(4S)-2-oxo-1,3,4,6-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 56940701
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;λ2-plumbane
CID 174156110
5-[(3aS,4S,6aR)-3a-methyl-2-oxo-3,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 147769735
5-[(3aS,4S)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 121337643
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;piperazine
CID 88707271
bis(5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid);azide
CID 175749247
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-aminoacetic acid
CID 135305544
5-[(3aR,4R,6aS)-3-octanoyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 142859195
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;2-iodoacetamide
CID 87060286
6-[5-[(3aS,4S,6aR)-3-methyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl-methylamino]hexanoic acid
CID 87758083
5-[(2S,3S,4R)-3-amino-4-(15N)azanylthiolan-2-yl]pentanoic acid
CID 10104842

Frequently Asked Questions

What is the IUPAC name of 5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid?
The IUPAC name of 5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid (CID 118363561) is 5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid.
What is the SMILES notation for 5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid?
The canonical SMILES for 5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid is O=C(O)CCCC[C@@H]1SCC2NC(=O)N=C21.
What is the InChIKey of 5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid?
The InChIKey is MQCVENWBQWFPBY-MLWJPKLSSA-N. The full InChI is InChI=1S/C10H14N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7H,1-5H2,(H,11,15)(H,13,14)/t6?,7-/m0/s1.
What are the key properties of 5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid?
5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid has a molecular weight of 242.30 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S)-2-oxo-1,4,6,6a-tetrahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid is sourced from PubChem (CID 118363561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).