2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole

C16H14N2O2S — CID 142626054

IUPAC2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(S(=O)C3Cc4cccc3c4)[nH]c2c1
InChIInChI=1S/C16H14N2O2S/c1-20-12-5-6-13-14(9-12)18-16(17-13)21(19)15-8-10-3-2-4-11(15)7-10/h2-7,9,15H,8H2,1H3,(H,17,18)
InChIKeyPPEQFKXGSJCBOY-UHFFFAOYSA-N
MW298.37 g/mol
LogP2.98
Rot. Bonds3

About 2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole

2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole (PubChem CID 142626054) has the molecular formula C16H14N2O2S and a molecular weight of 298.37 g/mol. Its IUPAC name is 2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole.

Molecular Properties

Compound Name2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole
PubChem CID142626054
Molecular FormulaC16H14N2O2S
Molecular Weight298.37 g/mol
Exact Mass298.08
IUPAC Name2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole
SMILESCOc1ccc2nc(S(=O)C3Cc4cccc3c4)[nH]c2c1
InChIInChI=1S/C16H14N2O2S/c1-20-12-5-6-13-14(9-12)18-16(17-13)21(19)15-8-10-3-2-4-11(15)7-10/h2-7,9,15H,8H2,1H3,(H,17,18)
InChIKeyPPEQFKXGSJCBOY-UHFFFAOYSA-N
XLogP2.98
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-methoxy-2-(pyridin-2-ylmethylsulfinyl)-1H-benzimidazole
CID 13018818
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N,3-trimethylaniline
CID 14578624
1-ethyl-8-[(6-methoxy-1H-benzimidazol-2-yl)sulfinyl]-2-methyl-3,4-dihydro-2H-quinoline
CID 70437527
3,7-dimethoxy-1H-quinoxalin-2-one
CID 130182707
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-N,N-dimethylpyrimidin-4-amine
CID 14306142
6-methoxy-2-nitro-1H-benzimidazole
CID 24860
6-methoxy-2-[(2S)-pyrrolidin-2-yl]-1H-benzimidazole
CID 83857632
5,6-dimethoxy-2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-2,3-dihydroinden-1-one
CID 42656177
2-tert-butyl-6-methoxy-1H-benzimidazole
CID 58861925
6-methoxy-N-methyl-1H-benzimidazol-2-amine
CID 82562601
2-[(3S,5R)-2-azabicyclo[3.1.0]hexan-3-yl]-6-methoxy-1H-benzimidazole
CID 170441730
6-methoxy-N-(3-methoxyphenyl)-1H-benzimidazol-2-amine
CID 82562561

Frequently Asked Questions

What is the IUPAC name of 2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole?
The IUPAC name of 2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole (CID 142626054) is 2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole.
What is the SMILES notation for 2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole?
The canonical SMILES for 2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole is COc1ccc2nc(S(=O)C3Cc4cccc3c4)[nH]c2c1.
What is the InChIKey of 2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole?
The InChIKey is PPEQFKXGSJCBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2S/c1-20-12-5-6-13-14(9-12)18-16(17-13)21(19)15-8-10-3-2-4-11(15)7-10/h2-7,9,15H,8H2,1H3,(H,17,18).
What are the key properties of 2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole?
2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole has a molecular weight of 298.37 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bicyclo[3.2.1]octa-1(8),2,4-trienylsulfinyl)-6-methoxy-1H-benzimidazole is sourced from PubChem (CID 142626054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).