2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone

C22H26N4O3S — CID 2922360

IUPAC2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)CSc1nnc(-c2ccco2)n1C
InChIInChI=1S/C22H26N4O3S/c1-14-12-22(2,3)26(17-9-8-15(28-5)11-16(14)17)19(27)13-30-21-24-23-20(25(21)4)18-7-6-10-29-18/h6-11,14H,12-13H2,1-5H3
InChIKeyCWXLRSXFVXCDFS-UHFFFAOYSA-N
MW426.54 g/mol
LogP4.49
Rot. Bonds5

About 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone

2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone (PubChem CID 2922360) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone
PubChem CID2922360
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone
SMILESCOc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)CSc1nnc(-c2ccco2)n1C
InChIInChI=1S/C22H26N4O3S/c1-14-12-22(2,3)26(17-9-8-15(28-5)11-16(14)17)19(27)13-30-21-24-23-20(25(21)4)18-7-6-10-29-18/h6-11,14H,12-13H2,1-5H3
InChIKeyCWXLRSXFVXCDFS-UHFFFAOYSA-N
XLogP4.49
TPSA73.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone with MolForge

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanyl)-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone
CID 2918857
2-chloro-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
CID 801345
N-(2,5-dimethoxyphenyl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1072545
1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1165905
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 857600
2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
CID 1432806
2-[[5-(1H-benzimidazol-2-yl)-2-pyridinyl]sulfanyl]-1-[(4R)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]ethanone
CID 1432809
1-[(4S)-6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 990878
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 35751438
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 16516490
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-hydroxyphenyl)piperazin-1-yl]ethanone
CID 9342883
2-[[4-amino-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 7161417

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone?
The IUPAC name of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone (CID 2922360) is 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone is COc1ccc2c(c1)C(C)CC(C)(C)N2C(=O)CSc1nnc(-c2ccco2)n1C.
What is the InChIKey of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone?
The InChIKey is CWXLRSXFVXCDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-14-12-22(2,3)26(17-9-8-15(28-5)11-16(14)17)19(27)13-30-21-24-23-20(25(21)4)18-7-6-10-29-18/h6-11,14H,12-13H2,1-5H3.
What are the key properties of 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone?
2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone has a molecular weight of 426.54 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(6-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanone is sourced from PubChem (CID 2922360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).