methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate

C26H26N4O8S2 — CID 159910472

IUPACmethyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc2cc(N)ccc2n(C)c1=O.COC(=O)CSc1cc2cc([N+](=O)[O-])ccc2n(C)c1=O
InChIInChI=1S/C13H12N2O5S.C13H14N2O3S/c1-14-10-4-3-9(15(18)19)5-8(10)6-11(13(14)17)21-7-12(16)20-2;1-15-10-4-3-9(14)5-8(10)6-11(13(15)17)19-7-12(16)18-2/h3-6H,7H2,1-2H3;3-6H,7,14H2,1-2H3
InChIKeyNXCURKYRQGJMJV-UHFFFAOYSA-N
MW586.65 g/mol
LogP3.10
Rot. Bonds7

About methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate

methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate (PubChem CID 159910472) has the molecular formula C26H26N4O8S2 and a molecular weight of 586.65 g/mol. Its IUPAC name is methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate
PubChem CID159910472
Molecular FormulaC26H26N4O8S2
Molecular Weight586.65 g/mol
Exact Mass586.12
IUPAC Namemethyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate
SMILESCOC(=O)CSc1cc2cc(N)ccc2n(C)c1=O.COC(=O)CSc1cc2cc([N+](=O)[O-])ccc2n(C)c1=O
InChIInChI=1S/C13H12N2O5S.C13H14N2O3S/c1-14-10-4-3-9(15(18)19)5-8(10)6-11(13(14)17)21-7-12(16)20-2;1-15-10-4-3-9(14)5-8(10)6-11(13(15)17)19-7-12(16)18-2/h3-6H,7H2,1-2H3;3-6H,7,14H2,1-2H3
InChIKeyNXCURKYRQGJMJV-UHFFFAOYSA-N
XLogP3.10
TPSA165.76 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.65
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate with MolForge

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Related Compounds

2,2-dideuterio-N-methyl-2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)oxyacetamide
CID 155142425
6-amino-1-propylquinolin-2-one;6-nitro-1-propylquinolin-2-one
CID 159549926
1-(1-methyl-5-nitroindol-2-yl)pyrrolidine-2,5-dione
CID 122233175
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
methyl 4-hydroxy-1-methyl-7-nitro-2-oxoquinoline-3-carboxylate
CID 54677611
ethyl 2-(1,4-dimethyl-7-nitro-2,3-dioxoquinoxalin-6-yl)sulfanylacetate
CID 28588158
methyl 2-methyl-5-nitroindole-1-carboxylate
CID 174684425
methyl 2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 760825
8-nitrotetracen-2-amine
CID 101022943
methyl 2-[2-(4-nitrophenyl)-2-oxoethyl]sulfanylacetate
CID 14923347
dimethyl 5-methyl-8-nitro-4-oxo-2H-pyrrolo[3,4-c]quinoline-1,3-dicarboxylate
CID 4980070
methyl 2-(3-hydrazinyl-5-nitrophenyl)sulfanylacetate
CID 80922757

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate?
The IUPAC name of methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate (CID 159910472) is methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate.
What is the SMILES notation for methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate?
The canonical SMILES for methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate is COC(=O)CSc1cc2cc(N)ccc2n(C)c1=O.COC(=O)CSc1cc2cc([N+](=O)[O-])ccc2n(C)c1=O.
What is the InChIKey of methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate?
The InChIKey is NXCURKYRQGJMJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S.C13H14N2O3S/c1-14-10-4-3-9(15(18)19)5-8(10)6-11(13(14)17)21-7-12(16)20-2;1-15-10-4-3-9(14)5-8(10)6-11(13(15)17)19-7-12(16)18-2/h3-6H,7H2,1-2H3;3-6H,7,14H2,1-2H3.
What are the key properties of methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate?
methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate has a molecular weight of 586.65 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-amino-1-methyl-2-oxoquinolin-3-yl)sulfanylacetate;methyl 2-(1-methyl-6-nitro-2-oxoquinolin-3-yl)sulfanylacetate is sourced from PubChem (CID 159910472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).