1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole

C17H17N3O3S — CID 69342698

IUPAC1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole
SMILESCOc1c(C)c2nc(c1C)C2S(=O)c1nc2ccccc2n1OC
InChIInChI=1S/C17H17N3O3S/c1-9-13-16(14(19-13)10(2)15(9)22-3)24(21)17-18-11-7-5-6-8-12(11)20(17)23-4/h5-8,16H,1-4H3
InChIKeyOEHKSVIFSDKYKA-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.33
Rot. Bonds4

About 1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole

1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole (PubChem CID 69342698) has the molecular formula C17H17N3O3S and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole.

Molecular Properties

Compound Name1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole
PubChem CID69342698
Molecular FormulaC17H17N3O3S
Molecular Weight343.41 g/mol
Exact Mass343.10
IUPAC Name1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole
SMILESCOc1c(C)c2nc(c1C)C2S(=O)c1nc2ccccc2n1OC
InChIInChI=1S/C17H17N3O3S/c1-9-13-16(14(19-13)10(2)15(9)22-3)24(21)17-18-11-7-5-6-8-12(11)20(17)23-4/h5-8,16H,1-4H3
InChIKeyOEHKSVIFSDKYKA-UHFFFAOYSA-N
XLogP2.33
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole?
The IUPAC name of 1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole (CID 69342698) is 1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole.
What is the SMILES notation for 1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole?
The canonical SMILES for 1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole is COc1c(C)c2nc(c1C)C2S(=O)c1nc2ccccc2n1OC.
What is the InChIKey of 1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole?
The InChIKey is OEHKSVIFSDKYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3S/c1-9-13-16(14(19-13)10(2)15(9)22-3)24(21)17-18-11-7-5-6-8-12(11)20(17)23-4/h5-8,16H,1-4H3.
What are the key properties of 1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole?
1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole has a molecular weight of 343.41 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-2-[(3-methoxy-2,4-dimethyl-6-azabicyclo[3.1.1]hepta-1,3,5-trien-7-yl)sulfinyl]benzimidazole is sourced from PubChem (CID 69342698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).