2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C22H19N3O5S — CID 43812567

IUPAC2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCOc1cc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2cc1OC
InChIInChI=1S/C22H19N3O5S/c1-27-18-8-13-7-14(11-23)22(25-16(13)10-19(18)28-2)31-12-21(26)24-15-3-4-17-20(9-15)30-6-5-29-17/h3-4,7-10H,5-6,12H2,1-2H3,(H,24,26)
InChIKeyXHKHLXXBLOERBZ-UHFFFAOYSA-N
MW437.48 g/mol
LogP3.63
Rot. Bonds6

About 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 43812567) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID43812567
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Name2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCOc1cc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2cc1OC
InChIInChI=1S/C22H19N3O5S/c1-27-18-8-13-7-14(11-23)22(25-16(13)10-19(18)28-2)31-12-21(26)24-15-3-4-17-20(9-15)30-6-5-29-17/h3-4,7-10H,5-6,12H2,1-2H3,(H,24,26)
InChIKeyXHKHLXXBLOERBZ-UHFFFAOYSA-N
XLogP3.63
TPSA102.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide with MolForge

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Related Compounds

2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 43811410
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812559
2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 1450636
2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 43811402
N-(1,3-benzodioxol-5-yl)-2-(3-cyano-7-ethoxyquinolin-2-yl)sulfanylacetamide
CID 43811558
2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2380584
methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate
CID 1450792
2-[[3-cyano-4-(methoxymethyl)-6-methyl-2-pyridinyl]sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2959185
N-tert-butyl-2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
CID 1450597
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 1450788
2-[(7-cyano-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 43812548
2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,3-dichlorophenyl)acetamide
CID 155278627

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 43812567) is 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is COc1cc2cc(C#N)c(SCC(=O)Nc3ccc4c(c3)OCCO4)nc2cc1OC.
What is the InChIKey of 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is XHKHLXXBLOERBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-27-18-8-13-7-14(11-23)22(25-16(13)10-19(18)28-2)31-12-21(26)24-15-3-4-17-20(9-15)30-6-5-29-17/h3-4,7-10H,5-6,12H2,1-2H3,(H,24,26).
What are the key properties of 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 437.48 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 43812567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).