N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide

C21H17N3O4S — CID 43811558

IUPACN-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide
SMILESCCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C21H17N3O4S/c1-2-26-16-5-3-13-7-14(10-22)21(24-17(13)9-16)29-11-20(25)23-15-4-6-18-19(8-15)28-12-27-18/h3-9H,2,11-12H2,1H3,(H,23,25)
InChIKeyHFDARGMYMHTWOJ-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.96
Rot. Bonds6

About N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide

N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide (PubChem CID 43811558) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide
PubChem CID43811558
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC NameN-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide
SMILESCCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1
InChIInChI=1S/C21H17N3O4S/c1-2-26-16-5-3-13-7-14(10-22)21(24-17(13)9-16)29-11-20(25)23-15-4-6-18-19(8-15)28-12-27-18/h3-9H,2,11-12H2,1H3,(H,23,25)
InChIKeyHFDARGMYMHTWOJ-UHFFFAOYSA-N
XLogP3.96
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43812567
N-(2-bromophenyl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide
CID 43812451
2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanyl-N-(4,5-dimethyl-1,3-thiazol-2-yl)acetamide
CID 43812452
methyl 4-[[2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995960
2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 43812548
2-(3-cyano-7-methoxyquinolin-2-yl)sulfanyl-N-(3,5-dimethylphenyl)acetamide
CID 1450481
N-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)sulfanylacetamide
CID 7992428
ethyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 995334
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 23916917
2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanyl-N-(2,5-dimethylphenyl)acetamide
CID 995950
methyl 4-[[2-(3-cyano-7-methylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1151265
methyl 2-(3-cyano-6-ethoxyquinolin-2-yl)sulfanylacetate
CID 865487

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide (CID 43811558) is N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide is CCOc1ccc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCO4)nc2c1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide?
The InChIKey is HFDARGMYMHTWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-2-26-16-5-3-13-7-14(10-22)21(24-17(13)9-16)29-11-20(25)23-15-4-6-18-19(8-15)28-12-27-18/h3-9H,2,11-12H2,1H3,(H,23,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide?
N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide has a molecular weight of 407.45 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 43811558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).