N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide

C19H17N2O3S+ — CID 4165489

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide
SMILESO=C(CSc1ccc2ccccc2[nH+]1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16N2O3S/c22-18(20-14-6-7-16-17(11-14)24-10-9-23-16)12-25-19-8-5-13-3-1-2-4-15(13)21-19/h1-8,11H,9-10,12H2,(H,20,22)/p+1
InChIKeyBICTTXNYBMOTLM-UHFFFAOYSA-O
MW353.42 g/mol
LogP3.16
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide (PubChem CID 4165489) has the molecular formula C19H17N2O3S+ and a molecular weight of 353.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide
PubChem CID4165489
Molecular FormulaC19H17N2O3S+
Molecular Weight353.42 g/mol
Exact Mass353.10
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide
SMILESO=C(CSc1ccc2ccccc2[nH+]1)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C19H16N2O3S/c22-18(20-14-6-7-16-17(11-14)24-10-9-23-16)12-25-19-8-5-13-3-1-2-4-15(13)21-19/h1-8,11H,9-10,12H2,(H,20,22)/p+1
InChIKeyBICTTXNYBMOTLM-UHFFFAOYSA-O
XLogP3.16
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylacetamide
CID 1278676
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-indol-1-ylacetamide
CID 39339095
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795675
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 8730126
2-(1H-benzimidazol-3-ium-2-ylsulfanyl)-N-(1,3-benzodioxol-5-yl)acetamide
CID 4661214
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 5007961
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetate
CID 7872009

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide (CID 4165489) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide is O=C(CSc1ccc2ccccc2[nH+]1)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide?
The InChIKey is BICTTXNYBMOTLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H16N2O3S/c22-18(20-14-6-7-16-17(11-14)24-10-9-23-16)12-25-19-8-5-13-3-1-2-4-15(13)21-19/h1-8,11H,9-10,12H2,(H,20,22)/p+1.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide has a molecular weight of 353.42 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-1-ium-2-ylsulfanylacetamide is sourced from PubChem (CID 4165489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).