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

C21H20N2O4S — CID 3241624

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide
SMILESCCn1c(=O)cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-2-23-16-6-4-3-5-15(16)19(10-21(23)25)28-12-20(24)22-11-14-7-8-17-18(9-14)27-13-26-17/h3-10H,2,11-13H2,1H3,(H,22,24)
InChIKeyFSMGZRAYOSPRAP-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.16
Rot. Bonds6

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

N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide (PubChem CID 3241624) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide
PubChem CID3241624
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide
SMILESCCn1c(=O)cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21
InChIInChI=1S/C21H20N2O4S/c1-2-23-16-6-4-3-5-15(16)19(10-21(23)25)28-12-20(24)22-11-14-7-8-17-18(9-14)27-13-26-17/h3-10H,2,11-13H2,1H3,(H,22,24)
InChIKeyFSMGZRAYOSPRAP-UHFFFAOYSA-N
XLogP3.16
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-Oxo-tetrahydro-thiophene-3-carboxylic acid {[(benzo[1,3]dioxol-5-ylmethyl)-carbamoyl]-methyl}-(2-fluoro-phenyl)-amide
CID 648727
3-Benzo[1,3]dioxol-5-yl-N-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-acrylamide
CID 10961112
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-(4-phenylpiperazin-1-yl)carbamodithioate
CID 137634971
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] N-[4-(4-methoxyphenyl)piperazin-1-yl]carbamodithioate
CID 137648145
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2,3-dimethylphenyl)ethanediamide
CID 2265965
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methylbenzyl)sulfanyl]acetamide
CID 2812444
4-((benzo[d][1,3]dioxol-5-ylmethyl)amino)-1-methyl-3-nitroquinolin-2(1H)-one
CID 3619198
1-(1,3-Benzodioxol-5-ylmethyl)-3-(2-ethylphenyl)urea
CID 6470253
1-allyl-N-(benzo[d][1,3]dioxol-5-ylmethyl)-4-hydroxy-2-oxo-1,2-dihydroquinoline-3-carboxamide
CID 54679959
(E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
CID 742826
3-(1,3-benzodioxol-5-yl)-N-ethyl-N-phenylacrylamide
CID 884886
7-(butylthio)-8-methyl[1,3]dioxolo[4,5-g]quinolin-6(5H)-one
CID 2942078

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide (CID 3241624) is N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide is CCn1c(=O)cc(SCC(=O)NCc2ccc3c(c2)OCO3)c2ccccc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide?
The InChIKey is FSMGZRAYOSPRAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-2-23-16-6-4-3-5-15(16)19(10-21(23)25)28-12-20(24)22-11-14-7-8-17-18(9-14)27-13-26-17/h3-10H,2,11-13H2,1H3,(H,22,24).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide has a molecular weight of 396.47 g/mol, XLogP of 3.16, 6 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-ylmethyl)-2-(1-ethyl-2-oxoquinolin-4-yl)sulfanylacetamide is sourced from PubChem (CID 3241624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).