[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

C18H16F3N3O6S — CID 2508181

IUPAC[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C18H16F3N3O6S/c19-18(20,21)11-1-2-13(23-5-7-29-8-6-23)12(9-11)22-15(25)10-30-17(26)14-3-4-16(31-14)24(27)28/h1-4,9H,5-8,10H2,(H,22,25)
InChIKeyYBMRXQJDSLUZQC-UHFFFAOYSA-N
MW459.40 g/mol
LogP3.31
Rot. Bonds6

About [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate

[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (PubChem CID 2508181) has the molecular formula C18H16F3N3O6S and a molecular weight of 459.40 g/mol. Its IUPAC name is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
PubChem CID2508181
Molecular FormulaC18H16F3N3O6S
Molecular Weight459.40 g/mol
Exact Mass459.07
IUPAC Name[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate
SMILESO=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1
InChIInChI=1S/C18H16F3N3O6S/c19-18(20,21)11-1-2-13(23-5-7-29-8-6-23)12(9-11)22-15(25)10-30-17(26)14-3-4-16(31-14)24(27)28/h1-4,9H,5-8,10H2,(H,22,25)
InChIKeyYBMRXQJDSLUZQC-UHFFFAOYSA-N
XLogP3.31
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.40
LogP ≤ 53.31
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The IUPAC name of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate (CID 2508181) is [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate.
What is the SMILES notation for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The canonical SMILES for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is O=C(COC(=O)c1ccc([N+](=O)[O-])s1)Nc1cc(C(F)(F)F)ccc1N1CCOCC1.
What is the InChIKey of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
The InChIKey is YBMRXQJDSLUZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O6S/c19-18(20,21)11-1-2-13(23-5-7-29-8-6-23)12(9-11)22-15(25)10-30-17(26)14-3-4-16(31-14)24(27)28/h1-4,9H,5-8,10H2,(H,22,25).
What are the key properties of [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate?
[2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate has a molecular weight of 459.40 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-morpholin-4-yl-5-(trifluoromethyl)anilino]-2-oxoethyl] 5-nitrothiophene-2-carboxylate is sourced from PubChem (CID 2508181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).