2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

C16H20FNO3S — CID 98161593

IUPAC2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1ccc(F)c2c1N(C(=O)C[C@H]1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C16H20FNO3S/c1-11-4-5-14(17)13-3-2-7-18(16(11)13)15(19)9-12-6-8-22(20,21)10-12/h4-5,12H,2-3,6-10H2,1H3/t12-/m1/s1
InChIKeyQNLCTLNSBUZEAP-GFCCVEGCSA-N
MW325.40 g/mol
LogP2.24
Rot. Bonds2

About 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone

2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 98161593) has the molecular formula C16H20FNO3S and a molecular weight of 325.40 g/mol. Its IUPAC name is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID98161593
Molecular FormulaC16H20FNO3S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Name2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1ccc(F)c2c1N(C(=O)C[C@H]1CCS(=O)(=O)C1)CCC2
InChIInChI=1S/C16H20FNO3S/c1-11-4-5-14(17)13-3-2-7-18(16(11)13)15(19)9-12-6-8-22(20,21)10-12/h4-5,12H,2-3,6-10H2,1H3/t12-/m1/s1
InChIKeyQNLCTLNSBUZEAP-GFCCVEGCSA-N
XLogP2.24
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 98161593) is 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is Cc1ccc(F)c2c1N(C(=O)C[C@H]1CCS(=O)(=O)C1)CCC2.
What is the InChIKey of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is QNLCTLNSBUZEAP-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-11-4-5-14(17)13-3-2-7-18(16(11)13)15(19)9-12-6-8-22(20,21)10-12/h4-5,12H,2-3,6-10H2,1H3/t12-/m1/s1.
What are the key properties of 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 325.40 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1,1-dioxothiolan-3-yl]-1-(5-fluoro-8-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 98161593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).