3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one

C14H16N2O3S — CID 63020806

IUPAC3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one
SMILESNCc1cc2ccccc2n(C2CCS(=O)(=O)C2)c1=O
InChIInChI=1S/C14H16N2O3S/c15-8-11-7-10-3-1-2-4-13(10)16(14(11)17)12-5-6-20(18,19)9-12/h1-4,7,12H,5-6,8-9,15H2
InChIKeyBOEPKOKIYWMZTQ-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.82
Rot. Bonds2

About 3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one

3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one (PubChem CID 63020806) has the molecular formula C14H16N2O3S and a molecular weight of 292.36 g/mol. Its IUPAC name is 3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one
PubChem CID63020806
Molecular FormulaC14H16N2O3S
Molecular Weight292.36 g/mol
Exact Mass292.09
IUPAC Name3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one
SMILESNCc1cc2ccccc2n(C2CCS(=O)(=O)C2)c1=O
InChIInChI=1S/C14H16N2O3S/c15-8-11-7-10-3-1-2-4-13(10)16(14(11)17)12-5-6-20(18,19)9-12/h1-4,7,12H,5-6,8-9,15H2
InChIKeyBOEPKOKIYWMZTQ-UHFFFAOYSA-N
XLogP0.82
TPSA82.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one?
The IUPAC name of 3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one (CID 63020806) is 3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one.
What is the SMILES notation for 3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one?
The canonical SMILES for 3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one is NCc1cc2ccccc2n(C2CCS(=O)(=O)C2)c1=O.
What is the InChIKey of 3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one?
The InChIKey is BOEPKOKIYWMZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3S/c15-8-11-7-10-3-1-2-4-13(10)16(14(11)17)12-5-6-20(18,19)9-12/h1-4,7,12H,5-6,8-9,15H2.
What are the key properties of 3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one?
3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one has a molecular weight of 292.36 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-1-(1,1-dioxothiolan-3-yl)quinolin-2-one is sourced from PubChem (CID 63020806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).