5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione

C14H10ClN3O2S — CID 166952036

IUPAC5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(CSc2cnc3cc(Cl)ccc3c2)[nH]c1=O
InChIInChI=1S/C14H10ClN3O2S/c15-9-2-1-8-3-11(6-16-12(8)4-9)21-7-10-5-17-13(19)14(20)18-10/h1-6H,7H2,(H,17,19)(H,18,20)
InChIKeyNBQRJOIQCJRZOK-UHFFFAOYSA-N
MW319.77 g/mol
LogP2.56
Rot. Bonds3

About 5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione

5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166952036) has the molecular formula C14H10ClN3O2S and a molecular weight of 319.77 g/mol. Its IUPAC name is 5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166952036
Molecular FormulaC14H10ClN3O2S
Molecular Weight319.77 g/mol
Exact Mass319.02
IUPAC Name5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(CSc2cnc3cc(Cl)ccc3c2)[nH]c1=O
InChIInChI=1S/C14H10ClN3O2S/c15-9-2-1-8-3-11(6-16-12(8)4-9)21-7-10-5-17-13(19)14(20)18-10/h1-6H,7H2,(H,17,19)(H,18,20)
InChIKeyNBQRJOIQCJRZOK-UHFFFAOYSA-N
XLogP2.56
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione (CID 166952036) is 5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione is O=c1[nH]cc(CSc2cnc3cc(Cl)ccc3c2)[nH]c1=O.
What is the InChIKey of 5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is NBQRJOIQCJRZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O2S/c15-9-2-1-8-3-11(6-16-12(8)4-9)21-7-10-5-17-13(19)14(20)18-10/h1-6H,7H2,(H,17,19)(H,18,20).
What are the key properties of 5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione?
5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 319.77 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7-chloroquinolin-3-yl)sulfanylmethyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166952036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).