methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate

C20H19N3O4S — CID 20940977

IUPACmethyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2cccc(SC)c2)c2nc(C)ccc2c1=O
InChIInChI=1S/C20H19N3O4S/c1-12-7-8-15-18(25)16(20(26)27-2)10-23(19(15)21-12)11-17(24)22-13-5-4-6-14(9-13)28-3/h4-10H,11H2,1-3H3,(H,22,24)
InChIKeyVJFZFEWXMWJIDI-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.85
Rot. Bonds5

About methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate

methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 20940977) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate
PubChem CID20940977
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Namemethyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate
SMILESCOC(=O)c1cn(CC(=O)Nc2cccc(SC)c2)c2nc(C)ccc2c1=O
InChIInChI=1S/C20H19N3O4S/c1-12-7-8-15-18(25)16(20(26)27-2)10-23(19(15)21-12)11-17(24)22-13-5-4-6-14(9-13)28-3/h4-10H,11H2,1-3H3,(H,22,24)
InChIKeyVJFZFEWXMWJIDI-UHFFFAOYSA-N
XLogP2.85
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate with MolForge

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Related Compounds

methyl 1-[2-(2-chloroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 18592071
methyl 1-[2-(2,4-difluoroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940970
2-[3-(4-fluorobenzoyl)-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(3-methylphenyl)acetamide
CID 20929649
N-(3-chlorophenyl)-2-[3-(4-methoxybenzoyl)-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetamide
CID 20929576
2-[3-(4-chlorobenzoyl)-7-methyl-4-oxo-1,8-naphthyridin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 20929617
ethyl 1-[2-(2-ethoxycarbonylanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940917
2-[7-methyl-4-oxo-3-(piperidine-1-carbonyl)-1,8-naphthyridin-1-yl]-N-(3-methylphenyl)acetamide
CID 53087039
N-(3-chloro-4-fluorophenyl)-2-[3-(3-methoxybenzoyl)-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetamide
CID 20929842
methyl 1-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940951
ethyl 1-[2-(2-chloroanilino)-2-oxoethyl]-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylate
CID 20940891
N-(3,4-dimethylphenyl)-2-[3-(4-ethylbenzoyl)-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetamide
CID 20929719
N-(3,4-difluorophenyl)-2-[3-(4-fluorobenzoyl)-7-methyl-4-oxo-1,8-naphthyridin-1-yl]acetamide
CID 20929669

Frequently Asked Questions

What is the IUPAC name of methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The IUPAC name of methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 20940977) is methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate.
What is the SMILES notation for methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The canonical SMILES for methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate is COC(=O)c1cn(CC(=O)Nc2cccc(SC)c2)c2nc(C)ccc2c1=O.
What is the InChIKey of methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
The InChIKey is VJFZFEWXMWJIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-12-7-8-15-18(25)16(20(26)27-2)10-23(19(15)21-12)11-17(24)22-13-5-4-6-14(9-13)28-3/h4-10H,11H2,1-3H3,(H,22,24).
What are the key properties of methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate?
methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 397.46 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methyl-1-[2-(3-methylsulfanylanilino)-2-oxoethyl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 20940977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).