(2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

C16H15F5N2O5S — CID 4182223

IUPAC(2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESO=C1NC2CS(=O)(=O)C(CCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)C2N1
InChIInChI=1S/C16H15F5N2O5S/c17-9-10(18)12(20)15(13(21)11(9)19)28-8(24)4-2-1-3-7-14-6(5-29(7,26)27)22-16(25)23-14/h6-7,14H,1-5H2,(H2,22,23,25)
InChIKeyDXHJJRPOMMYGRY-UHFFFAOYSA-N
MW442.36 g/mol
LogP1.69
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate

(2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (PubChem CID 4182223) has the molecular formula C16H15F5N2O5S and a molecular weight of 442.36 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
PubChem CID4182223
Molecular FormulaC16H15F5N2O5S
Molecular Weight442.36 g/mol
Exact Mass442.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate
SMILESO=C1NC2CS(=O)(=O)C(CCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)C2N1
InChIInChI=1S/C16H15F5N2O5S/c17-9-10(18)12(20)15(13(21)11(9)19)28-8(24)4-2-1-3-7-14-6(5-29(7,26)27)22-16(25)23-14/h6-7,14H,1-5H2,(H2,22,23,25)
InChIKeyDXHJJRPOMMYGRY-UHFFFAOYSA-N
XLogP1.69
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.36
LogP ≤ 51.69
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'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[(4-fluorophenyl)methyl]pentanamide
CID 129420096
methyl 5-[(3aS,4S,6aR)-2-methylidene-5,5-dioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoate
CID 126576514
N-cyclopentyl-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926805
6-[5-[(3aS,4S,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanamide
CID 126576512
N-(3-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926787
tert-butyl N-[6-[5-[(3aS,4S)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexyl]carbamate
CID 59583716
N-(2-chloro-4-fluorophenyl)-5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
CID 42926799
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(trifluoromethoxy)phenyl]pentanamide
CID 124787221
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(2-methylphenyl)pentanamide
CID 129419906
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(4-bromo-2-methylphenyl)pentanamide
CID 124721352
5-[(3aS,4R,6aR)-2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-(3-chloro-4-methylphenyl)pentanamide
CID 124742033
bis(2,3,4,5,6-pentafluorophenyl) nonanedioate
CID 14938956

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate (CID 4182223) is (2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is O=C1NC2CS(=O)(=O)C(CCCCC(=O)Oc3c(F)c(F)c(F)c(F)c3F)C2N1.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
The InChIKey is DXHJJRPOMMYGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N2O5S/c17-9-10(18)12(20)15(13(21)11(9)19)28-8(24)4-2-1-3-7-14-6(5-29(7,26)27)22-16(25)23-14/h6-7,14H,1-5H2,(H2,22,23,25).
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate?
(2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate has a molecular weight of 442.36 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 5-(2,5,5-trioxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanoate is sourced from PubChem (CID 4182223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).