2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide

C25H22N2O2S — CID 3206680

IUPAC2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc1
InChIInChI=1S/C25H22N2O2S/c1-29-22-13-11-21(12-14-22)26-24(28)17-30-25-20(15-18-7-3-2-4-8-18)16-19-9-5-6-10-23(19)27-25/h2-14,16H,15,17H2,1H3,(H,26,28)
InChIKeyWTJBSQTXVAZBDV-UHFFFAOYSA-N
MW414.53 g/mol
LogP5.57
Rot. Bonds7

About 2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide

2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide (PubChem CID 3206680) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is 2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
PubChem CID3206680
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC Name2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc1
InChIInChI=1S/C25H22N2O2S/c1-29-22-13-11-21(12-14-22)26-24(28)17-30-25-20(15-18-7-3-2-4-8-18)16-19-9-5-6-10-23(19)27-25/h2-14,16H,15,17H2,1H3,(H,26,28)
InChIKeyWTJBSQTXVAZBDV-UHFFFAOYSA-N
XLogP5.57
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Acridine, 9-(p-anisidino)-
CID 43640
Ethanamine, N,N-dimethyl-2-((3-(2-methoxyphenyl)-2-quinolinyl)thio)-, monohydrochloride
CID 3069816
3-(2,7-Dimethoxyacridin-9-ylthio)propan-1-amine
CID 53390843
N'-acetyl-2-(3-ethyl-7-methoxyquinolin-2-yl)sulfanylacetohydrazide
CID 855603
N-cyclopentyl-2-[(6-methoxy-3-methyl-2-quinolinyl)thio]acetamide
CID 862401
6-Methoxy-2-methylthioquinoline-3-carbonitrile
CID 865458
3-[(6-Methoxy-4-methyl-2-quinolinyl)thio]propanoic acid
CID 939671
Acetic acid, 2-[(6-methoxy-4-methyl-2-quinolinyl)thio]-, hydrazide
CID 944480
N-[4-(pentyloxy)phenyl]-2-(quinolin-8-ylsulfanyl)acetamide
CID 1964370
2-Ethylsulfanyl-6-methoxy-quinoline-3-carbonitrile
CID 865459
2-[3-(4-methoxyphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride
CID 13200248
2-(2-Dimethylaminoethylthio)-4-methoxy-3-o-tolylquinoline hydrochloride
CID 14001273

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide (CID 3206680) is 2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CSc2nc3ccccc3cc2Cc2ccccc2)cc1.
What is the InChIKey of 2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide?
The InChIKey is WTJBSQTXVAZBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-29-22-13-11-21(12-14-22)26-24(28)17-30-25-20(15-18-7-3-2-4-8-18)16-19-9-5-6-10-23(19)27-25/h2-14,16H,15,17H2,1H3,(H,26,28).
What are the key properties of 2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide?
2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide has a molecular weight of 414.53 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzylquinolin-2-yl)sulfanyl-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 3206680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).