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

C16H28N2O3S — CID 87758275

IUPAC5-[(3aS,4S,6aR)-3-hexyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESCCCCCCN1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21
InChIInChI=1S/C16H28N2O3S/c1-2-3-4-7-10-18-15-12(17-16(18)21)11-22-13(15)8-5-6-9-14(19)20/h12-13,15H,2-11H2,1H3,(H,17,21)(H,19,20)/t12-,13-,15-/m0/s1
InChIKeyFBDRAGVXTIZPIN-YDHLFZDLSA-N
MW328.48 g/mol
LogP3.09
Rot. Bonds10

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

5-[(3aS,4S,6aR)-3-hexyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (PubChem CID 87758275) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-3-hexyl-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-hexyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
PubChem CID87758275
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC Name5-[(3aS,4S,6aR)-3-hexyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
SMILESCCCCCCN1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21
InChIInChI=1S/C16H28N2O3S/c1-2-3-4-7-10-18-15-12(17-16(18)21)11-22-13(15)8-5-6-9-14(19)20/h12-13,15H,2-11H2,1H3,(H,17,21)(H,19,20)/t12-,13-,15-/m0/s1
InChIKeyFBDRAGVXTIZPIN-YDHLFZDLSA-N
XLogP3.09
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
(2,5-dihydroxypyrrol-1-yl) 5-(3-butyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
CID 123351480
5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide
CID 88567841
5-[(3aR,4R,6aS)-3-benzyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 141398828
13-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]tridecane-2,9-dione
CID 159449565
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
CID 153376137
CID 153376137
methyl 5-(2-oxo-3-prop-2-ynyl-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanoate
CID 146286850
3-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-3-ethyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 87756914
5-[(3aS,4S,6aR)-2-amino-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanamide;hexanoic acid
CID 175095812
5-[(3aS,4S,6aR)-3-(4-methylphenyl)sulfonyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid
CID 56840338
(3aS,4S,6aR)-4-(5-oxoundecyl)-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 87114308

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-3-hexyl-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-hexyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid (CID 87758275) is 5-[(3aS,4S,6aR)-3-hexyl-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-hexyl-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-hexyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is CCCCCCN1C(=O)N[C@H]2CS[C@@H](CCCCC(=O)O)[C@H]21.
What is the InChIKey of 5-[(3aS,4S,6aR)-3-hexyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
The InChIKey is FBDRAGVXTIZPIN-YDHLFZDLSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-2-3-4-7-10-18-15-12(17-16(18)21)11-22-13(15)8-5-6-9-14(19)20/h12-13,15H,2-11H2,1H3,(H,17,21)(H,19,20)/t12-,13-,15-/m0/s1.
What are the key properties of 5-[(3aS,4S,6aR)-3-hexyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid?
5-[(3aS,4S,6aR)-3-hexyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid has a molecular weight of 328.48 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aS,4S,6aR)-3-hexyl-2-oxo-3a,4,6,6a-tetrahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoic acid is sourced from PubChem (CID 87758275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).