N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide

C20H18N2O4S — CID 3242817

IUPACN-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide
SMILESCCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H18N2O4S/c1-2-22-15-6-4-3-5-14(15)18(10-20(22)24)27-11-19(23)21-13-7-8-16-17(9-13)26-12-25-16/h3-10H,2,11-12H2,1H3,(H,21,23)
InChIKeyBKYJKWFYEDIXAQ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.48
Rot. Bonds5

About N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide (PubChem CID 3242817) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide
PubChem CID3242817
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide
SMILESCCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C20H18N2O4S/c1-2-22-15-6-4-3-5-14(15)18(10-20(22)24)27-11-19(23)21-13-7-8-16-17(9-13)26-12-25-16/h3-10H,2,11-12H2,1H3,(H,21,23)
InChIKeyBKYJKWFYEDIXAQ-UHFFFAOYSA-N
XLogP3.48
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide (CID 3242817) is N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide is CCn1c(=O)cc(SCC(=O)Nc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The InChIKey is BKYJKWFYEDIXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-2-22-15-6-4-3-5-14(15)18(10-20(22)24)27-11-19(23)21-13-7-8-16-17(9-13)26-12-25-16/h3-10H,2,11-12H2,1H3,(H,21,23).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide has a molecular weight of 382.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3242817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).