[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C17H16N2O7S2 — CID 29389236

IUPAC[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)ccc21
InChIInChI=1S/C17H16N2O7S2/c1-28(24,25)18-8-2-3-11-9-12(4-5-13(11)18)14(20)10-26-17(21)15-6-7-16(27-15)19(22)23/h4-7,9H,2-3,8,10H2,1H3
InChIKeyUHECWPDGIYRSKX-UHFFFAOYSA-N
MW424.46 g/mol
LogP2.41
Rot. Bonds6

About [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 29389236) has the molecular formula C17H16N2O7S2 and a molecular weight of 424.46 g/mol. Its IUPAC name is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID29389236
Molecular FormulaC17H16N2O7S2
Molecular Weight424.46 g/mol
Exact Mass424.04
IUPAC Name[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)ccc21
InChIInChI=1S/C17H16N2O7S2/c1-28(24,25)18-8-2-3-11-9-12(4-5-13(11)18)14(20)10-26-17(21)15-6-7-16(27-15)19(22)23/h4-7,9H,2-3,8,10H2,1H3
InChIKeyUHECWPDGIYRSKX-UHFFFAOYSA-N
XLogP2.41
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.41
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'}

Analyze [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate with MolForge

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Related Compounds

[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-chlorobenzoate
CID 40734538
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4-ethylbenzoate
CID 46810302
1-O-methyl 2-O-[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] benzene-1,2-dicarboxylate
CID 56506413
(2-oxo-2-thiophen-2-ylethyl) 1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylate
CID 9061374
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenyl-1H-pyrazole-5-carboxylate
CID 31661676
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] oxane-4-carboxylate
CID 55375047
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 4,6-dimethyl-1H-indole-2-carboxylate
CID 47015566
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-(1-methylpyrazol-4-yl)-1,3-thiazole-4-carboxylate
CID 55995746
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-methylsulfanyl-3-phenylimidazole-4-carboxylate
CID 29487139
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 3-phenoxypropanoate
CID 40756316
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 8-fluoroquinoline-3-carboxylate
CID 167881291
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 43026188

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 29389236) is [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is CS(=O)(=O)N1CCCc2cc(C(=O)COC(=O)c3ccc([N+](=O)[O-])s3)ccc21.
What is the InChIKey of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is UHECWPDGIYRSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O7S2/c1-28(24,25)18-8-2-3-11-9-12(4-5-13(11)18)14(20)10-26-17(21)15-6-7-16(27-15)19(22)23/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 29389236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).