ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate

C19H16N2O6S — CID 9364415

IUPACethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(COC(=O)c2ccc([N+](=O)[O-])s2)nc2ccccc2c1C
InChIInChI=1S/C19H16N2O6S/c1-3-26-19(23)17-11(2)12-6-4-5-7-13(12)20-14(17)10-27-18(22)15-8-9-16(28-15)21(24)25/h4-9H,3,10H2,1-2H3
InChIKeyIKNIPPPQMWTWCJ-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.05
Rot. Bonds6

About ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate

ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate (PubChem CID 9364415) has the molecular formula C19H16N2O6S and a molecular weight of 400.41 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate
PubChem CID9364415
Molecular FormulaC19H16N2O6S
Molecular Weight400.41 g/mol
Exact Mass400.07
IUPAC Nameethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate
SMILESCCOC(=O)c1c(COC(=O)c2ccc([N+](=O)[O-])s2)nc2ccccc2c1C
InChIInChI=1S/C19H16N2O6S/c1-3-26-19(23)17-11(2)12-6-4-5-7-13(12)20-14(17)10-27-18(22)15-8-9-16(28-15)21(24)25/h4-9H,3,10H2,1-2H3
InChIKeyIKNIPPPQMWTWCJ-UHFFFAOYSA-N
XLogP4.05
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(3-methylquinoxalin-2-yl)methyl 5-nitrothiophene-2-carboxylate
CID 18079292
ethyl 4-methyl-2-[(2-nitrophenoxy)methyl]quinoline-3-carboxylate
CID 7894360
ethyl 4-methyl-2-[[(1S,2R)-2-methylcyclopropanecarbonyl]oxymethyl]quinoline-3-carboxylate
CID 8020793
ethyl 2-[(2-methoxy-5-nitrophenoxy)methyl]-4-methylquinoline-3-carboxylate
CID 7893499
ethyl 2-[(4-formylbenzoyl)oxymethyl]-4-methylquinoline-3-carboxylate
CID 4853451
ethyl 4-methyl-2-[(4-methylsulfonylphenoxy)methyl]quinoline-3-carboxylate
CID 55590399
(3-ethoxycarbonyl-4-methylquinolin-2-yl)methyl 3-methyl-1,2-oxazole-5-carboxylate
CID 38080268
ethyl 2-[[2-(2-fluorophenyl)acetyl]oxymethyl]-4-methylquinoline-3-carboxylate
CID 8661348
benzyl 2-(methoxymethyl)-4-methylquinoline-3-carboxylate
CID 18144423
ethyl 4-methyl-2-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]quinoline-3-carboxylate
CID 55916411
ethyl 4-methyl-2-[[2-(6-methyl-3-pyridinyl)acetyl]oxymethyl]quinoline-3-carboxylate
CID 55994724
(4-methylphenyl)methyl 2-ethyl-4-methylquinoline-3-carboxylate
CID 7501789

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate?
The IUPAC name of ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate (CID 9364415) is ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate is CCOC(=O)c1c(COC(=O)c2ccc([N+](=O)[O-])s2)nc2ccccc2c1C.
What is the InChIKey of ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate?
The InChIKey is IKNIPPPQMWTWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6S/c1-3-26-19(23)17-11(2)12-6-4-5-7-13(12)20-14(17)10-27-18(22)15-8-9-16(28-15)21(24)25/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate?
ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate has a molecular weight of 400.41 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(5-nitrothiophene-2-carbonyl)oxymethyl]quinoline-3-carboxylate is sourced from PubChem (CID 9364415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).