3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one

C17H22N2O5S — CID 77095376

IUPAC3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CN(CCO)C3CCS(=O)(=O)C3)cc2c1
InChIInChI=1S/C17H22N2O5S/c1-24-15-2-3-16-12(9-15)8-13(17(21)18-16)10-19(5-6-20)14-4-7-25(22,23)11-14/h2-3,8-9,14,20H,4-7,10-11H2,1H3,(H,18,21)
InChIKeyBHZWWNMNEDQOHK-UHFFFAOYSA-N
MW366.44 g/mol
LogP0.52
Rot. Bonds6

About 3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one

3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 77095376) has the molecular formula C17H22N2O5S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID77095376
Molecular FormulaC17H22N2O5S
Molecular Weight366.44 g/mol
Exact Mass366.12
IUPAC Name3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(CN(CCO)C3CCS(=O)(=O)C3)cc2c1
InChIInChI=1S/C17H22N2O5S/c1-24-15-2-3-16-12(9-15)8-13(17(21)18-16)10-19(5-6-20)14-4-7-25(22,23)11-14/h2-3,8-9,14,20H,4-7,10-11H2,1H3,(H,18,21)
InChIKeyBHZWWNMNEDQOHK-UHFFFAOYSA-N
XLogP0.52
TPSA99.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(hydroxymethyl)-6-methoxy-1H-quinolin-2-one
CID 865120
N-cyclopentyl-4-fluoro-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 3194140
1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-methoxyphenyl)urea
CID 1430583
4-methoxy-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-N-propan-2-ylbenzamide
CID 1427706
2-[[(1,1-dioxothiolan-3-yl)-methylamino]methyl]-4-methoxyphenol
CID 82981858
2-[[[(3S)-1,1-dioxothiolan-3-yl]-(2-hydroxyethyl)amino]methyl]-6-fluoro-1H-quinolin-4-one
CID 97156888
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(3-methoxypropyl)thiourea
CID 3172277
N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-2-(4-methoxyphenyl)-N-propan-2-ylacetamide
CID 665282
N-(2-hydroxyethyl)-4-methoxy-N-[(6-methyl-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 1453430
1-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-phenylurea
CID 1430573
N-(1,1-dioxothiolan-3-yl)-3-(6-fluoro-2-oxo-1H-quinolin-3-yl)-N-methylpropanamide
CID 110674051
1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(1-phenylethyl)thiourea
CID 3172273

Frequently Asked Questions

What is the IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one (CID 77095376) is 3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(CN(CCO)C3CCS(=O)(=O)C3)cc2c1.
What is the InChIKey of 3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is BHZWWNMNEDQOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O5S/c1-24-15-2-3-16-12(9-15)8-13(17(21)18-16)10-19(5-6-20)14-4-7-25(22,23)11-14/h2-3,8-9,14,20H,4-7,10-11H2,1H3,(H,18,21).
What are the key properties of 3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one?
3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 366.44 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 77095376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).