4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

C15H23N5O2S — CID 58481229

IUPAC4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCn1cc(CCC(=O)CCCCC2SCC3NC(=O)NC32)nn1
InChIInChI=1S/C15H23N5O2S/c1-20-8-10(18-19-20)6-7-11(21)4-2-3-5-13-14-12(9-23-13)16-15(22)17-14/h8,12-14H,2-7,9H2,1H3,(H2,16,17,22)
InChIKeySQQIXUBYNQEYNC-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.04
Rot. Bonds8

About 4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one

4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (PubChem CID 58481229) has the molecular formula C15H23N5O2S and a molecular weight of 337.45 g/mol. Its IUPAC name is 4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

Compound Name4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
PubChem CID58481229
Molecular FormulaC15H23N5O2S
Molecular Weight337.45 g/mol
Exact Mass337.16
IUPAC Name4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one
SMILESCn1cc(CCC(=O)CCCCC2SCC3NC(=O)NC32)nn1
InChIInChI=1S/C15H23N5O2S/c1-20-8-10(18-19-20)6-7-11(21)4-2-3-5-13-14-12(9-23-13)16-15(22)17-14/h8,12-14H,2-7,9H2,1H3,(H2,16,17,22)
InChIKeySQQIXUBYNQEYNC-UHFFFAOYSA-N
XLogP1.04
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The IUPAC name of 4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one (CID 58481229) is 4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one.
What is the SMILES notation for 4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The canonical SMILES for 4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is Cn1cc(CCC(=O)CCCCC2SCC3NC(=O)NC32)nn1.
What is the InChIKey of 4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
The InChIKey is SQQIXUBYNQEYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2S/c1-20-8-10(18-19-20)6-7-11(21)4-2-3-5-13-14-12(9-23-13)16-15(22)17-14/h8,12-14H,2-7,9H2,1H3,(H2,16,17,22).
What are the key properties of 4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one?
4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 337.45 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(1-methyltriazol-4-yl)-5-oxoheptyl]-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 58481229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).