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

C17H21BF3N2O3S- — CID 91667289

IUPAC[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CCCCCOc2ccc(C(=O)[B-](F)(F)F)cc2)N1
InChIInChI=1S/C17H21BF3N2O3S/c19-18(20,21)16(24)11-5-7-12(8-6-11)26-9-3-1-2-4-14-15-13(10-27-14)22-17(25)23-15/h5-8,13-15H,1-4,9-10H2,(H2,22,23,25)/q-1/t13-,14-,15-/m0/s1
InChIKeyNKKKFKQVHLHMIZ-KKUMJFAQSA-N
MW401.24 g/mol
LogP3.36
Rot. Bonds9

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

[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide (PubChem CID 91667289) has the molecular formula C17H21BF3N2O3S- and a molecular weight of 401.24 g/mol. Its IUPAC name is [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide
PubChem CID91667289
Molecular FormulaC17H21BF3N2O3S-
Molecular Weight401.24 g/mol
Exact Mass401.13
IUPAC Name[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide
SMILESO=C1N[C@H]2[C@H](CS[C@H]2CCCCCOc2ccc(C(=O)[B-](F)(F)F)cc2)N1
InChIInChI=1S/C17H21BF3N2O3S/c19-18(20,21)16(24)11-5-7-12(8-6-11)26-9-3-1-2-4-14-15-13(10-27-14)22-17(25)23-15/h5-8,13-15H,1-4,9-10H2,(H2,22,23,25)/q-1/t13-,14-,15-/m0/s1
InChIKeyNKKKFKQVHLHMIZ-KKUMJFAQSA-N
XLogP3.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

N-[5-(4-methylphenoxy)pentyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 58913176
6-aminohexyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87676493
(4-hydroxyphenyl) 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87282461
4-heptyl-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 15571824
S-amino 5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanethioate
CID 118335150
11-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]undecane-1-thiol;5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-[2-[[2-[4-[2-[2-[2-(11-sulfanylundecoxy)ethoxy]ethoxy]ethoxy]phenoxy]acetyl]amino]ethoxy]ethoxy]ethyl]pentanamide
CID 162013124
4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]benzoate
CID 171317977
5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)-N-[2-[2-(4-propylphenoxy)ethoxy]ethyl]pentanamide
CID 88945793
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)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;silane
CID 161461171
phosphanyl 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 87266969
4-[5-oxo-8-(2-sulfanylethoxy)octyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
CID 160527230

Frequently Asked Questions

What is the IUPAC name of [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide?
The IUPAC name of [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide (CID 91667289) is [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide.
What is the SMILES notation for [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide?
The canonical SMILES for [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide is O=C1N[C@H]2[C@H](CS[C@H]2CCCCCOc2ccc(C(=O)[B-](F)(F)F)cc2)N1.
What is the InChIKey of [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide?
The InChIKey is NKKKFKQVHLHMIZ-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H21BF3N2O3S/c19-18(20,21)16(24)11-5-7-12(8-6-11)26-9-3-1-2-4-14-15-13(10-27-14)22-17(25)23-15/h5-8,13-15H,1-4,9-10H2,(H2,22,23,25)/q-1/t13-,14-,15-/m0/s1.
What are the key properties of [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide?
[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide has a molecular weight of 401.24 g/mol, XLogP of 3.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentoxy]benzoyl]-trifluoroboranuide is sourced from PubChem (CID 91667289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).