4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one

C15H18N2O3S — CID 81244475

IUPAC4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one
SMILESCn1c(=O)cc(NC2CCCS(=O)(=O)C2)c2ccccc21
InChIInChI=1S/C15H18N2O3S/c1-17-14-7-3-2-6-12(14)13(9-15(17)18)16-11-5-4-8-21(19,20)10-11/h2-3,6-7,9,11,16H,4-5,8,10H2,1H3
InChIKeyKJHDEEJAIOGUAK-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.53
Rot. Bonds2

About 4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one

4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one (PubChem CID 81244475) has the molecular formula C15H18N2O3S and a molecular weight of 306.39 g/mol. Its IUPAC name is 4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one.

Molecular Properties

Compound Name4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one
PubChem CID81244475
Molecular FormulaC15H18N2O3S
Molecular Weight306.39 g/mol
Exact Mass306.10
IUPAC Name4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one
SMILESCn1c(=O)cc(NC2CCCS(=O)(=O)C2)c2ccccc21
InChIInChI=1S/C15H18N2O3S/c1-17-14-7-3-2-6-12(14)13(9-15(17)18)16-11-5-4-8-21(19,20)10-11/h2-3,6-7,9,11,16H,4-5,8,10H2,1H3
InChIKeyKJHDEEJAIOGUAK-UHFFFAOYSA-N
XLogP1.53
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclobutylamino)-1-methylquinolin-2-one
CID 81244035
1-methyl-4-[(1-methyl-6-oxopiperidin-3-yl)amino]quinolin-2-one
CID 81243745
4-[(2-aminocyclohexyl)amino]-1-methylquinolin-2-one
CID 81237084
4-[(2,2-dimethylcyclopropyl)amino]-1-methylquinolin-2-one
CID 81244227
1-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]quinolin-2-one
CID 106258245
N-(2-chlorophenyl)-1,1-dioxothian-3-amine
CID 63910258
N-(2-tert-butylphenyl)-1,1-dioxothian-3-amine
CID 63911828
1-methyl-4-[(1-methylpiperidin-4-yl)methylamino]quinolin-2-one
CID 81244561
6-amino-4-(cyclopropylamino)-1-methylquinolin-2-one
CID 142478419
1-methyl-4-[(2-methylcyclohexyl)methylamino]quinolin-2-one
CID 81244559
N-(1,1-dioxothiolan-3-yl)-N,1-dimethyl-2-oxoquinoline-4-carboxamide
CID 110694489
N-cycloheptyl-1-methyl-2-oxoquinoline-4-carboxamide
CID 110694501

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one?
The IUPAC name of 4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one (CID 81244475) is 4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one.
What is the SMILES notation for 4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one?
The canonical SMILES for 4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one is Cn1c(=O)cc(NC2CCCS(=O)(=O)C2)c2ccccc21.
What is the InChIKey of 4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one?
The InChIKey is KJHDEEJAIOGUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3S/c1-17-14-7-3-2-6-12(14)13(9-15(17)18)16-11-5-4-8-21(19,20)10-11/h2-3,6-7,9,11,16H,4-5,8,10H2,1H3.
What are the key properties of 4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one?
4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one has a molecular weight of 306.39 g/mol, XLogP of 1.53, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothian-3-yl)amino]-1-methylquinolin-2-one is sourced from PubChem (CID 81244475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).