N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide

C21H20N2O4S — CID 3241310

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide
SMILESCCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-2-23-16-6-4-3-5-15(16)19(12-21(23)25)28-13-20(24)22-14-7-8-17-18(11-14)27-10-9-26-17/h3-8,11-12H,2,9-10,13H2,1H3,(H,22,24)
InChIKeyWFUUCQSSCJSJDM-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.52
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide (PubChem CID 3241310) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide
PubChem CID3241310
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide
SMILESCCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-2-23-16-6-4-3-5-15(16)19(12-21(23)25)28-13-20(24)22-14-7-8-17-18(11-14)27-10-9-26-17/h3-8,11-12H,2,9-10,13H2,1H3,(H,22,24)
InChIKeyWFUUCQSSCJSJDM-UHFFFAOYSA-N
XLogP3.52
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide (CID 3241310) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide is CCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCCO3)c2ccccc21.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The InChIKey is WFUUCQSSCJSJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-23-16-6-4-3-5-15(16)19(12-21(23)25)28-13-20(24)22-14-7-8-17-18(11-14)27-10-9-26-17/h3-8,11-12H,2,9-10,13H2,1H3,(H,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide has a molecular weight of 396.47 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3241310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).