N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide

C21H20N2O3S — CID 3208242

IUPACN-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)NCc1ccccc1)OCO3
InChIInChI=1S/C21H20N2O3S/c1-2-15-8-16-9-18-19(26-13-25-18)10-17(16)23-21(15)27-12-20(24)22-11-14-6-4-3-5-7-14/h3-10H,2,11-13H2,1H3,(H,22,24)
InChIKeyIVGRONOITQLNAW-UHFFFAOYSA-N
MW380.47 g/mol
LogP3.93
Rot. Bonds6

About N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide

N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide (PubChem CID 3208242) has the molecular formula C21H20N2O3S and a molecular weight of 380.47 g/mol. Its IUPAC name is N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
PubChem CID3208242
Molecular FormulaC21H20N2O3S
Molecular Weight380.47 g/mol
Exact Mass380.12
IUPAC NameN-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
SMILESCCc1cc2cc3c(cc2nc1SCC(=O)NCc1ccccc1)OCO3
InChIInChI=1S/C21H20N2O3S/c1-2-15-8-16-9-18-19(26-13-25-18)10-17(16)23-21(15)27-12-20(24)22-11-14-6-4-3-5-7-14/h3-10H,2,11-13H2,1H3,(H,22,24)
InChIKeyIVGRONOITQLNAW-UHFFFAOYSA-N
XLogP3.93
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]benzohydrazide
CID 3208302
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1173473
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 3208250
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethyl-5,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 3208163
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-ethylquinazolin-4-yl)sulfanylacetamide
CID 1435027
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(3-fluorophenyl)acetamide
CID 3208272
N'-[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]-3-methylbenzohydrazide
CID 3208297
N'-[2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetyl]furan-2-carbohydrazide
CID 3208350
N-(2-bromophenyl)-2-[(8-ethyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
CID 3208347
methyl 3-[[2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetyl]amino]benzoate
CID 3208303
2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 3208285
N-(2,5-dimethoxyphenyl)-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 3208256

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide (CID 3208242) is N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide is CCc1cc2cc3c(cc2nc1SCC(=O)NCc1ccccc1)OCO3.
What is the InChIKey of N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide?
The InChIKey is IVGRONOITQLNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3S/c1-2-15-8-16-9-18-19(26-13-25-18)10-17(16)23-21(15)27-12-20(24)22-11-14-6-4-3-5-7-14/h3-10H,2,11-13H2,1H3,(H,22,24).
What are the key properties of N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide?
N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide has a molecular weight of 380.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide is sourced from PubChem (CID 3208242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).