[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate

C19H16F3N3O5S — CID 42928997

IUPAC[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)OC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)s1
InChIInChI=1S/C19H16F3N3O5S/c1-9(30-18(29)14-5-6-16(31-14)23-10(2)26)17(28)25-8-15(27)24-12-7-11(19(20,21)22)3-4-13(12)25/h3-7,9H,8H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyOIZJRQDOQJZMMX-UHFFFAOYSA-N
MW455.41 g/mol
LogP3.26
Rot. Bonds4

About [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate

[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate (PubChem CID 42928997) has the molecular formula C19H16F3N3O5S and a molecular weight of 455.41 g/mol. Its IUPAC name is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate
PubChem CID42928997
Molecular FormulaC19H16F3N3O5S
Molecular Weight455.41 g/mol
Exact Mass455.08
IUPAC Name[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)OC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)s1
InChIInChI=1S/C19H16F3N3O5S/c1-9(30-18(29)14-5-6-16(31-14)23-10(2)26)17(28)25-8-15(27)24-12-7-11(19(20,21)22)3-4-13(12)25/h3-7,9H,8H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyOIZJRQDOQJZMMX-UHFFFAOYSA-N
XLogP3.26
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate?
The IUPAC name of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate (CID 42928997) is [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate.
What is the SMILES notation for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate?
The canonical SMILES for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate is CC(=O)Nc1ccc(C(=O)OC(C)C(=O)N2CC(=O)Nc3cc(C(F)(F)F)ccc32)s1.
What is the InChIKey of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate?
The InChIKey is OIZJRQDOQJZMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O5S/c1-9(30-18(29)14-5-6-16(31-14)23-10(2)26)17(28)25-8-15(27)24-12-7-11(19(20,21)22)3-4-13(12)25/h3-7,9H,8H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate?
[1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate has a molecular weight of 455.41 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-[3-oxo-6-(trifluoromethyl)-2,4-dihydroquinoxalin-1-yl]propan-2-yl] 5-acetamidothiophene-2-carboxylate is sourced from PubChem (CID 42928997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).