[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C18H19N3O9S2 — CID 4843731

IUPAC[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C18H19N3O9S2/c1-28-14-3-2-12(32(26,27)20-6-8-29-9-7-20)10-13(14)19-16(22)11-30-18(23)15-4-5-17(31-15)21(24)25/h2-5,10H,6-9,11H2,1H3,(H,19,22)
InChIKeyGAXLLTGQLIGRRV-UHFFFAOYSA-N
MW485.50 g/mol
LogP1.48
Rot. Bonds8

About [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 4843731) has the molecular formula C18H19N3O9S2 and a molecular weight of 485.50 g/mol. Its IUPAC name is [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID4843731
Molecular FormulaC18H19N3O9S2
Molecular Weight485.50 g/mol
Exact Mass485.06
IUPAC Name[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESCOc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C18H19N3O9S2/c1-28-14-3-2-12(32(26,27)20-6-8-29-9-7-20)10-13(14)19-16(22)11-30-18(23)15-4-5-17(31-15)21(24)25/h2-5,10H,6-9,11H2,1H3,(H,19,22)
InChIKeyGAXLLTGQLIGRRV-UHFFFAOYSA-N
XLogP1.48
TPSA154.38 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-2-thiophen-2-ylacetamide
CID 3918219
N-[5-[ethyl(phenyl)sulfamoyl]-2-methoxyphenyl]thiophene-2-carboxamide
CID 3932813
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4020149
N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-5-nitrofuran-2-carboxamide
CID 4301144
[2-(2-Methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 4411955
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-5-nitrothiophene-2-carboxamide
CID 4878100
(2S)-N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 16196347
N-(5-morpholin-4-ylsulfonyl-2-propan-2-yloxyphenyl)-2-thiophen-2-ylacetamide
CID 16277230
[2-(2-Methoxyanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate
CID 2097446
[2-(2-Methoxyanilino)-2-oxoethyl] 2-(5-piperidin-1-ylsulfonylthiophen-2-yl)acetate
CID 2368235
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)thiophene-2-carboxamide
CID 4313814
N-[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]thiophene-2-carboxamide
CID 4850527

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 4843731) is [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)COC(=O)c1ccc([N+](=O)[O-])s1.
What is the InChIKey of [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is GAXLLTGQLIGRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O9S2/c1-28-14-3-2-12(32(26,27)20-6-8-29-9-7-20)10-13(14)19-16(22)11-30-18(23)15-4-5-17(31-15)21(24)25/h2-5,10H,6-9,11H2,1H3,(H,19,22).
What are the key properties of [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 485.50 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxy-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 4843731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).