N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide

C28H28N2O3S — CID 1176124

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide
SMILESCOc1ccc(CN(C(=O)CSc2nc3cc(C)ccc3cc2C)c2ccccc2)cc1OC
InChIInChI=1S/C28H28N2O3S/c1-19-10-12-22-15-20(2)28(29-24(22)14-19)34-18-27(31)30(23-8-6-5-7-9-23)17-21-11-13-25(32-3)26(16-21)33-4/h5-16H,17-18H2,1-4H3
InChIKeyJGMYDYQAMVJPAF-UHFFFAOYSA-N
MW472.61 g/mol
LogP6.19
Rot. Bonds8

About N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide (PubChem CID 1176124) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide
PubChem CID1176124
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide
SMILESCOc1ccc(CN(C(=O)CSc2nc3cc(C)ccc3cc2C)c2ccccc2)cc1OC
InChIInChI=1S/C28H28N2O3S/c1-19-10-12-22-15-20(2)28(29-24(22)14-19)34-18-27(31)30(23-8-6-5-7-9-23)17-21-11-13-25(32-3)26(16-21)33-4/h5-16H,17-18H2,1-4H3
InChIKeyJGMYDYQAMVJPAF-UHFFFAOYSA-N
XLogP6.19
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(3,7-dimethylquinolin-2-yl)sulfanylacetate
CID 864543
N-[(3,4-dimethoxyphenyl)methyl]-N-phenylcarbamoyl chloride
CID 24836611
N-benzyl-2-(3,7-dimethylquinolin-2-yl)sulfanylacetamide
CID 864546
N-benzyl-N-(4-fluorophenyl)-2-[(8-methyl-2,3-dihydro-[1,4]dioxino[2,3-g]quinolin-7-yl)sulfanyl]acetamide
CID 1176256
N-benzyl-2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide
CID 1171908
2-(6,7-dimethoxy-3-methylquinolin-2-yl)sulfanylacetamide
CID 859832
methyl 2-[[2-(3,7-dimethylquinolin-2-yl)sulfanylacetyl]amino]benzoate
CID 1373381
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide
CID 23800629
N-benzyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 30926955
N-(2-cyanoethyl)-2-[1-(2-methoxy-5-methylphenyl)tetrazol-5-yl]sulfanyl-N-phenylacetamide
CID 2608994
N-benzyl-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 42303137
N-benzyl-N-(4-methylphenyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 7598419

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide (CID 1176124) is N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide is COc1ccc(CN(C(=O)CSc2nc3cc(C)ccc3cc2C)c2ccccc2)cc1OC.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide?
The InChIKey is JGMYDYQAMVJPAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-19-10-12-22-15-20(2)28(29-24(22)14-19)34-18-27(31)30(23-8-6-5-7-9-23)17-21-11-13-25(32-3)26(16-21)33-4/h5-16H,17-18H2,1-4H3.
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide has a molecular weight of 472.61 g/mol, XLogP of 6.19, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(3,7-dimethylquinolin-2-yl)sulfanyl-N-phenylacetamide is sourced from PubChem (CID 1176124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).