8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline]

C21H23N3O3S — CID 14685800

IUPAC8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline]
SMILESCCN1CCC2(OCCO2)c2cccc(CS(=O)c3nc4ccccc4[nH]3)c21
InChIInChI=1S/C21H23N3O3S/c1-2-24-11-10-21(26-12-13-27-21)16-7-5-6-15(19(16)24)14-28(25)20-22-17-8-3-4-9-18(17)23-20/h3-9H,2,10-14H2,1H3,(H,22,23)
InChIKeyNZYHZOWPUXMAQF-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.30
Rot. Bonds4

About 8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline]

8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline] (PubChem CID 14685800) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is 8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline].

Molecular Properties

Compound Name8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline]
PubChem CID14685800
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC Name8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline]
SMILESCCN1CCC2(OCCO2)c2cccc(CS(=O)c3nc4ccccc4[nH]3)c21
InChIInChI=1S/C21H23N3O3S/c1-2-24-11-10-21(26-12-13-27-21)16-7-5-6-15(19(16)24)14-28(25)20-22-17-8-3-4-9-18(17)23-20/h3-9H,2,10-14H2,1H3,(H,22,23)
InChIKeyNZYHZOWPUXMAQF-UHFFFAOYSA-N
XLogP3.30
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline] with MolForge

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Related Compounds

N-[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-4-yl]-N-methylacetamide
CID 15053293
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-methyl-2,3-dihydroquinolin-4-one
CID 15053271
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1,4-dimethyl-3,4-dihydro-2H-quinoline
CID 15053227
2-[(4-methylfuran-3-yl)methylsulfinyl]-1H-benzimidazole
CID 67700268
8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-benzyl-3,4-dihydro-2H-quinoline
CID 15053225
2-[[8-(1H-benzimidazol-2-ylsulfinylmethyl)-1-ethyl-3,4-dihydro-2H-quinolin-6-yl]-methylamino]ethanol
CID 139641288
1-ethyl-8-[(6-fluoro-5-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-4-methyl-3,4-dihydro-2H-quinoline
CID 15053261
2-(1,3-benzodioxol-5-ylmethylsulfinyl)-1H-benzimidazole;molecular hydrogen
CID 156880611
2-[(5-methyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazole
CID 70405457
2-(1H-benzimidazol-2-ylsulfinylmethyl)-4,6-dimethylaniline
CID 14064700
sodium;hydride;2-[[3-methyl-4-[2-(8-methyl-1,4,7,9-tetraoxaspiro[4.5]decan-8-yl)ethoxy]-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173017431
sodium;hydride;2-[[4-[2-[2-(methoxymethyl)-1,3-dioxan-2-yl]ethoxy]-3-methyl-2-pyridinyl]methylsulfinyl]-1H-benzimidazole
CID 173017429

Frequently Asked Questions

What is the IUPAC name of 8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline]?
The IUPAC name of 8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline] (CID 14685800) is 8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline].
What is the SMILES notation for 8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline]?
The canonical SMILES for 8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline] is CCN1CCC2(OCCO2)c2cccc(CS(=O)c3nc4ccccc4[nH]3)c21.
What is the InChIKey of 8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline]?
The InChIKey is NZYHZOWPUXMAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3S/c1-2-24-11-10-21(26-12-13-27-21)16-7-5-6-15(19(16)24)14-28(25)20-22-17-8-3-4-9-18(17)23-20/h3-9H,2,10-14H2,1H3,(H,22,23).
What are the key properties of 8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline]?
8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline] has a molecular weight of 397.50 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8'-(1H-benzimidazol-2-ylsulfinylmethyl)-1'-ethylspiro[1,3-dioxolane-2,4'-2,3-dihydroquinoline] is sourced from PubChem (CID 14685800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).