2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide

C22H21N3O4S — CID 1450788

IUPAC2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc1
InChIInChI=1S/C22H21N3O4S/c1-27-17-6-4-14(5-7-17)12-24-21(26)13-30-22-16(11-23)8-15-9-19(28-2)20(29-3)10-18(15)25-22/h4-10H,12-13H2,1-3H3,(H,24,26)
InChIKeyDAITWLSZQCBITH-UHFFFAOYSA-N
MW423.49 g/mol
LogP3.54
Rot. Bonds8

About 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide

2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide (PubChem CID 1450788) has the molecular formula C22H21N3O4S and a molecular weight of 423.49 g/mol. Its IUPAC name is 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
PubChem CID1450788
Molecular FormulaC22H21N3O4S
Molecular Weight423.49 g/mol
Exact Mass423.13
IUPAC Name2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
SMILESCOc1ccc(CNC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc1
InChIInChI=1S/C22H21N3O4S/c1-27-17-6-4-14(5-7-17)12-24-21(26)13-30-22-16(11-23)8-15-9-19(28-2)20(29-3)10-18(15)25-22/h4-10H,12-13H2,1-3H3,(H,24,26)
InChIKeyDAITWLSZQCBITH-UHFFFAOYSA-N
XLogP3.54
TPSA93.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide with MolForge

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Related Compounds

2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(4-ethylphenyl)acetamide
CID 43811410
methyl 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanylacetate
CID 1450792
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(3-methoxyphenyl)acetamide
CID 43812559
N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide
CID 1171908
2-[(3-cyano-2-pyridinyl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 53365769
6,7-dimethoxy-2-[2-(4-methylphenyl)-2-oxoethyl]sulfanylquinoline-3-carbonitrile
CID 43812600
2-(3-cyano-6-methylquinolin-2-yl)sulfanyl-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 3207488
2-(3-cyano-6,7-dimethylquinolin-2-yl)sulfanyl-N-(3,4-dimethoxyphenyl)acetamide
CID 43811402
2-(3-ethyl-7-methoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 3208098
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 43812567
2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(2-methoxy-5-methylphenyl)acetamide
CID 1450405
2-[(8-cyano-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]-N-(2,5-dimethoxyphenyl)acetamide
CID 1450636

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The IUPAC name of 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide (CID 1450788) is 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide.
What is the SMILES notation for 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The canonical SMILES for 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide is COc1ccc(CNC(=O)CSc2nc3cc(OC)c(OC)cc3cc2C#N)cc1.
What is the InChIKey of 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
The InChIKey is DAITWLSZQCBITH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4S/c1-27-17-6-4-14(5-7-17)12-24-21(26)13-30-22-16(11-23)8-15-9-19(28-2)20(29-3)10-18(15)25-22/h4-10H,12-13H2,1-3H3,(H,24,26).
What are the key properties of 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide?
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide has a molecular weight of 423.49 g/mol, XLogP of 3.54, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide is sourced from PubChem (CID 1450788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).