7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione

C16H12N2O2S — CID 46887942

IUPAC7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione
SMILESCNC1=C(Sc2ccccc2)C(=O)c2cccnc2C1=O
InChIInChI=1S/C16H12N2O2S/c1-17-13-15(20)12-11(8-5-9-18-12)14(19)16(13)21-10-6-3-2-4-7-10/h2-9,17H,1H3
InChIKeyMQMICMKSROQOLN-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.68
Rot. Bonds3

About 7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione

7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione (PubChem CID 46887942) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione.

Molecular Properties

Compound Name7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione
PubChem CID46887942
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione
SMILESCNC1=C(Sc2ccccc2)C(=O)c2cccnc2C1=O
InChIInChI=1S/C16H12N2O2S/c1-17-13-15(20)12-11(8-5-9-18-12)14(19)16(13)21-10-6-3-2-4-7-10/h2-9,17H,1H3
InChIKeyMQMICMKSROQOLN-UHFFFAOYSA-N
XLogP2.68
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

6-(Phenylamino)-5,8-quinolinedione
CID 3976
2-pyridin-2-yl-4H-1,3-benzothiazin-4-one
CID 9837640
7-Amino-2-(pyridin-2-yl)quinoline-5,8-dione
CID 21771691
Gangamicin
CID 99132
5,8-Dihydroquinoline-5,8-dione
CID 388306
3-Methyl-7-(methylamino)isoquinoline-5,8-dione
CID 21818908
5,8-Quinolinedione, 6-((3-dibutylamino)propyl)amino-
CID 99151
N-tert-butyl-2-phenylsulfanylpyridine-3-carboxamide
CID 2457942
N-benzyl-2-phenylsulfanylpyridine-3-carboxamide
CID 4797191
7-Aminoquinoline-5,8-dione
CID 253688
7-Acetamidoquinoline-5,8-dione
CID 255471
2-((3-Pyridinylmethyl)amino)-1,4-naphthalenedione
CID 2755721

Frequently Asked Questions

What is the IUPAC name of 7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione?
The IUPAC name of 7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione (CID 46887942) is 7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione.
What is the SMILES notation for 7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione?
The canonical SMILES for 7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione is CNC1=C(Sc2ccccc2)C(=O)c2cccnc2C1=O.
What is the InChIKey of 7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione?
The InChIKey is MQMICMKSROQOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-17-13-15(20)12-11(8-5-9-18-12)14(19)16(13)21-10-6-3-2-4-7-10/h2-9,17H,1H3.
What are the key properties of 7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione?
7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione has a molecular weight of 296.35 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methylamino)-6-phenylsulfanylquinoline-5,8-dione is sourced from PubChem (CID 46887942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).