N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide

C21H22N2O3S — CID 1171908

IUPACN-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide
SMILESCOc1cc2cc(C)c(SCC(=O)NCc3ccccc3)nc2cc1OC
InChIInChI=1S/C21H22N2O3S/c1-14-9-16-10-18(25-2)19(26-3)11-17(16)23-21(14)27-13-20(24)22-12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,22,24)
InChIKeySZPPFQWKEORANY-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.97
Rot. Bonds7

About N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide

N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide (PubChem CID 1171908) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide
PubChem CID1171908
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC NameN-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide
SMILESCOc1cc2cc(C)c(SCC(=O)NCc3ccccc3)nc2cc1OC
InChIInChI=1S/C21H22N2O3S/c1-14-9-16-10-18(25-2)19(26-3)11-17(16)23-21(14)27-13-20(24)22-12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,22,24)
InChIKeySZPPFQWKEORANY-UHFFFAOYSA-N
XLogP3.97
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-(3,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 864546
2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanyl-N-naphthalen-1-ylacetamide
CID 1171902
2-(3-cyano-6,7-dimethoxyquinolin-2-yl)sulfanyl-N-[(4-methoxyphenyl)methyl]acetamide
CID 1450788
2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide
CID 859832
N-[(3,4-dimethoxyphenyl)methyl]-2-(2-methylquinazolin-4-yl)sulfanylacetamide
CID 7133917
N-benzyl-2-(8-methoxy-4-methylquinolin-2-yl)sulfanylacetamide
CID 22695408
2-[(7-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]-N-(2-phenylethyl)acetamide
CID 1173473
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
N-benzyl-2-[(7-ethyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)sulfanyl]acetamide
CID 3208242
N-benzyl-2-(4-methoxyphenyl)sulfanylacetamide
CID 41320624
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide
CID 23800629
N-benzyl-2-(2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 23611311

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide?
The IUPAC name of N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide (CID 1171908) is N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide?
The canonical SMILES for N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide is COc1cc2cc(C)c(SCC(=O)NCc3ccccc3)nc2cc1OC.
What is the InChIKey of N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide?
The InChIKey is SZPPFQWKEORANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-14-9-16-10-18(25-2)19(26-3)11-17(16)23-21(14)27-13-20(24)22-12-15-7-5-4-6-8-15/h4-11H,12-13H2,1-3H3,(H,22,24).
What are the key properties of N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide?
N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide has a molecular weight of 382.49 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide is sourced from PubChem (CID 1171908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).