2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole

C15H17N3O2S2 — CID 15133667

IUPAC2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCCCCOc1ccnc(CS(=O)c2nc3cscc3[nH]2)c1
InChIInChI=1S/C15H17N3O2S2/c1-2-3-6-20-12-4-5-16-11(7-12)10-22(19)15-17-13-8-21-9-14(13)18-15/h4-5,7-9H,2-3,6,10H2,1H3,(H,17,18)
InChIKeyFGLZRJMTUDPOAA-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.51
Rot. Bonds7

About 2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole

2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (PubChem CID 15133667) has the molecular formula C15H17N3O2S2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.

Molecular Properties

Compound Name2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
PubChem CID15133667
Molecular FormulaC15H17N3O2S2
Molecular Weight335.45 g/mol
Exact Mass335.08
IUPAC Name2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole
SMILESCCCCOc1ccnc(CS(=O)c2nc3cscc3[nH]2)c1
InChIInChI=1S/C15H17N3O2S2/c1-2-3-6-20-12-4-5-16-11(7-12)10-22(19)15-17-13-8-21-9-14(13)18-15/h4-5,7-9H,2-3,6,10H2,1H3,(H,17,18)
InChIKeyFGLZRJMTUDPOAA-UHFFFAOYSA-N
XLogP3.51
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The IUPAC name of 2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole (CID 15133667) is 2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole.
What is the SMILES notation for 2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The canonical SMILES for 2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is CCCCOc1ccnc(CS(=O)c2nc3cscc3[nH]2)c1.
What is the InChIKey of 2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
The InChIKey is FGLZRJMTUDPOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2S2/c1-2-3-6-20-12-4-5-16-11(7-12)10-22(19)15-17-13-8-21-9-14(13)18-15/h4-5,7-9H,2-3,6,10H2,1H3,(H,17,18).
What are the key properties of 2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole?
2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole has a molecular weight of 335.45 g/mol, XLogP of 3.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butoxy-2-pyridinyl)methylsulfinyl]-1H-thieno[3,4-d]imidazole is sourced from PubChem (CID 15133667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).