5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole

C17H22N2OS — CID 71129727

IUPAC5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole
SMILESCSC1=NCC([C@@H]2[C@@H](c3cccc4c3CCO4)C2(C)C)N1
InChIInChI=1S/C17H22N2OS/c1-17(2)14(15(17)12-9-18-16(19-12)21-3)11-5-4-6-13-10(11)7-8-20-13/h4-6,12,14-15H,7-9H2,1-3H3,(H,18,19)/t12?,14-,15-/m1/s1
InChIKeyHFAVGLPYEADXHQ-JENMUQSASA-N
MW302.44 g/mol
LogP3.05
Rot. Bonds2

About 5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole

5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole (PubChem CID 71129727) has the molecular formula C17H22N2OS and a molecular weight of 302.44 g/mol. Its IUPAC name is 5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole
PubChem CID71129727
Molecular FormulaC17H22N2OS
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole
SMILESCSC1=NCC([C@@H]2[C@@H](c3cccc4c3CCO4)C2(C)C)N1
InChIInChI=1S/C17H22N2OS/c1-17(2)14(15(17)12-9-18-16(19-12)21-3)11-5-4-6-13-10(11)7-8-20-13/h4-6,12,14-15H,7-9H2,1-3H3,(H,18,19)/t12?,14-,15-/m1/s1
InChIKeyHFAVGLPYEADXHQ-JENMUQSASA-N
XLogP3.05
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole?
The IUPAC name of 5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole (CID 71129727) is 5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole?
The canonical SMILES for 5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole is CSC1=NCC([C@@H]2[C@@H](c3cccc4c3CCO4)C2(C)C)N1.
What is the InChIKey of 5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole?
The InChIKey is HFAVGLPYEADXHQ-JENMUQSASA-N. The full InChI is InChI=1S/C17H22N2OS/c1-17(2)14(15(17)12-9-18-16(19-12)21-3)11-5-4-6-13-10(11)7-8-20-13/h4-6,12,14-15H,7-9H2,1-3H3,(H,18,19)/t12?,14-,15-/m1/s1.
What are the key properties of 5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole?
5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole has a molecular weight of 302.44 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,3R)-3-(2,3-dihydro-1-benzofuran-4-yl)-2,2-dimethylcyclopropyl]-2-methylsulfanyl-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 71129727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).