N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide

C21H20N2O3S — CID 1138708

IUPACN-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(C)c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(C)cc2c1
InChIInChI=1S/C21H20N2O3S/c1-12-6-13(2)20-15(7-12)8-14(3)21(23-20)27-10-19(24)22-16-4-5-17-18(9-16)26-11-25-17/h4-9H,10-11H2,1-3H3,(H,22,24)
InChIKeyJASUEMYFFCKHBU-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.62
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide (PubChem CID 1138708) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide
PubChem CID1138708
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide
SMILESCc1cc(C)c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(C)cc2c1
InChIInChI=1S/C21H20N2O3S/c1-12-6-13(2)20-15(7-12)8-14(3)21(23-20)27-10-19(24)22-16-4-5-17-18(9-16)26-11-25-17/h4-9H,10-11H2,1-3H3,(H,22,24)
InChIKeyJASUEMYFFCKHBU-UHFFFAOYSA-N
XLogP4.62
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3,7,8-trimethylquinolin-2-yl)sulfanylacetamide
CID 1134561
2-(3-cyano-6,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 3207775
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2380584
N-(1,3-benzodioxol-5-yl)-2-methylsulfanylacetamide
CID 8700974
N-(1,3-benzodioxol-5-yl)-2-[[2-methyl-7-(4-methylphenyl)-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]acetamide
CID 16858768
N-(1,3-benzodioxol-5-yl)-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 28771218
N-(1,3-benzodioxol-5-yl)-2-[(7-methyl-3H-imidazo[4,5-c]pyridin-2-yl)sulfanyl]acetamide
CID 137442059
N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2003199
N-(1,3-benzodioxol-5-yl)-2-[[2-(4-methylphenyl)-5-phenyl-1H-imidazol-4-yl]sulfanyl]acetamide
CID 20852129
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 892697
2-(3-cyano-6,8-dimethylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
CID 3207784
N-(1,3-benzodioxol-5-yl)-2-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)sulfanylacetamide
CID 43955090

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide (CID 1138708) is N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide is Cc1cc(C)c2nc(SCC(=O)Nc3ccc4c(c3)OCO4)c(C)cc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide?
The InChIKey is JASUEMYFFCKHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-12-6-13(2)20-15(7-12)8-14(3)21(23-20)27-10-19(24)22-16-4-5-17-18(9-16)26-11-25-17/h4-9H,10-11H2,1-3H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide has a molecular weight of 380.47 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(3,6,8-trimethylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1138708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).