(4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

C14H16N2O4S — CID 94017884

IUPAC(4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1C[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc2N1
InChIInChI=1S/C14H16N2O4S/c17-13-7-11(10-3-1-2-4-12(10)16-13)14(18)15-9-5-6-21(19,20)8-9/h1-4,9,11H,5-8H2,(H,15,18)(H,16,17)/t9-,11+/m1/s1
InChIKeyKGIKJVUPDROMIJ-KOLCDFICSA-N
MW308.36 g/mol
LogP0.42
Rot. Bonds2

About (4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide

(4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (PubChem CID 94017884) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is (4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.

Molecular Properties

Compound Name(4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
PubChem CID94017884
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name(4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
SMILESO=C1C[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc2N1
InChIInChI=1S/C14H16N2O4S/c17-13-7-11(10-3-1-2-4-12(10)16-13)14(18)15-9-5-6-21(19,20)8-9/h1-4,9,11H,5-8H2,(H,15,18)(H,16,17)/t9-,11+/m1/s1
InChIKeyKGIKJVUPDROMIJ-KOLCDFICSA-N
XLogP0.42
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The IUPAC name of (4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide (CID 94017884) is (4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide.
What is the SMILES notation for (4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The canonical SMILES for (4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is O=C1C[C@H](C(=O)N[C@@H]2CCS(=O)(=O)C2)c2ccccc2N1.
What is the InChIKey of (4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
The InChIKey is KGIKJVUPDROMIJ-KOLCDFICSA-N. The full InChI is InChI=1S/C14H16N2O4S/c17-13-7-11(10-3-1-2-4-12(10)16-13)14(18)15-9-5-6-21(19,20)8-9/h1-4,9,11H,5-8H2,(H,15,18)(H,16,17)/t9-,11+/m1/s1.
What are the key properties of (4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide?
(4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide has a molecular weight of 308.36 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide is sourced from PubChem (CID 94017884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).