N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide

C22H22N2O3S — CID 1134561

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc2ccc(C)c(C)c2nc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22N2O3S/c1-13-4-5-16-10-14(2)22(24-21(16)15(13)3)28-12-20(25)23-17-6-7-18-19(11-17)27-9-8-26-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,25)
InChIKeyGNJSXQSYVDNRRD-UHFFFAOYSA-N
MW394.50 g/mol
LogP4.66
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide (PubChem CID 1134561) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide
PubChem CID1134561
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc2ccc(C)c(C)c2nc1SCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H22N2O3S/c1-13-4-5-16-10-14(2)22(24-21(16)15(13)3)28-12-20(25)23-17-6-7-18-19(11-17)27-9-8-26-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,25)
InChIKeyGNJSXQSYVDNRRD-UHFFFAOYSA-N
XLogP4.66
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1138708
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2380584
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 3395682
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
CID 1171958
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 8701867
N-(3-bromo-4-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetamide
CID 7458065
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 1186716
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2958672
2-(3-cyano-7,8-dimethylquinolin-2-yl)sulfanyl-N-(3-methylphenyl)acetamide
CID 3207702
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2959185
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylacetamide
CID 1278676

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide (CID 1134561) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide is Cc1cc2ccc(C)c(C)c2nc1SCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide?
The InChIKey is GNJSXQSYVDNRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-13-4-5-16-10-14(2)22(24-21(16)15(13)3)28-12-20(25)23-17-6-7-18-19(11-17)27-9-8-26-18/h4-7,10-11H,8-9,12H2,1-3H3,(H,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide has a molecular weight of 394.50 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1134561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).