[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid

C16H22AsN3O4S — CID 139025555

IUPAC[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
SMILESO=C(CCCC[C@@H]1SCC2NC(=O)NC21)Nc1ccc([As](O)O)cc1
InChIInChI=1S/C16H22AsN3O4S/c21-14(18-11-7-5-10(6-8-11)17(23)24)4-2-1-3-13-15-12(9-25-13)19-16(22)20-15/h5-8,12-13,15,23-24H,1-4,9H2,(H,18,21)(H2,19,20,22)/t12?,13-,15?/m0/s1
InChIKeyKIGNHFTUMFFUSZ-OWYJLGKBSA-N
MW427.36 g/mol
LogP0.03
Rot. Bonds7

About [4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid

[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid (PubChem CID 139025555) has the molecular formula C16H22AsN3O4S and a molecular weight of 427.36 g/mol. Its IUPAC name is [4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid.

Molecular Properties

Compound Name[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
PubChem CID139025555
Molecular FormulaC16H22AsN3O4S
Molecular Weight427.36 g/mol
Exact Mass427.05
IUPAC Name[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid
SMILESO=C(CCCC[C@@H]1SCC2NC(=O)NC21)Nc1ccc([As](O)O)cc1
InChIInChI=1S/C16H22AsN3O4S/c21-14(18-11-7-5-10(6-8-11)17(23)24)4-2-1-3-13-15-12(9-25-13)19-16(22)20-15/h5-8,12-13,15,23-24H,1-4,9H2,(H,18,21)(H2,19,20,22)/t12?,13-,15?/m0/s1
InChIKeyKIGNHFTUMFFUSZ-OWYJLGKBSA-N
XLogP0.03
TPSA110.69 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.36
LogP ≤ 50.03
H-Bond Donors ≤ 55
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid?
The IUPAC name of [4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid (CID 139025555) is [4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid.
What is the SMILES notation for [4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid?
The canonical SMILES for [4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid is O=C(CCCC[C@@H]1SCC2NC(=O)NC21)Nc1ccc([As](O)O)cc1.
What is the InChIKey of [4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid?
The InChIKey is KIGNHFTUMFFUSZ-OWYJLGKBSA-N. The full InChI is InChI=1S/C16H22AsN3O4S/c21-14(18-11-7-5-10(6-8-11)17(23)24)4-2-1-3-13-15-12(9-25-13)19-16(22)20-15/h5-8,12-13,15,23-24H,1-4,9H2,(H,18,21)(H2,19,20,22)/t12?,13-,15?/m0/s1.
What are the key properties of [4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid?
[4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid has a molecular weight of 427.36 g/mol, XLogP of 0.03, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-[(4S)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]arsonous acid is sourced from PubChem (CID 139025555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).