5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate

C18H11ClF6N4O3S2 — CID 158354928

IUPAC5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)sc1N.FC(F)(F)c1cc2c(Cl)nc(-c3ccno3)nc2s1
InChIInChI=1S/C10H3ClF3N3OS.C8H8F3NO2S/c11-7-4-3-6(10(12,13)14)19-9(4)17-8(16-7)5-1-2-15-18-5;1-2-14-7(13)4-3-5(8(9,10)11)15-6(4)12/h1-3H;3H,2,12H2,1H3
InChIKeyGSTIGJCQQBODFY-UHFFFAOYSA-N
MW544.89 g/mol
LogP6.54
Rot. Bonds3

About 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate

5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate (PubChem CID 158354928) has the molecular formula C18H11ClF6N4O3S2 and a molecular weight of 544.89 g/mol. Its IUPAC name is 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate.

Molecular Properties

Compound Name5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate
PubChem CID158354928
Molecular FormulaC18H11ClF6N4O3S2
Molecular Weight544.89 g/mol
Exact Mass543.99
IUPAC Name5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(C(F)(F)F)sc1N.FC(F)(F)c1cc2c(Cl)nc(-c3ccno3)nc2s1
InChIInChI=1S/C10H3ClF3N3OS.C8H8F3NO2S/c11-7-4-3-6(10(12,13)14)19-9(4)17-8(16-7)5-1-2-15-18-5;1-2-14-7(13)4-3-5(8(9,10)11)15-6(4)12/h1-3H;3H,2,12H2,1H3
InChIKeyGSTIGJCQQBODFY-UHFFFAOYSA-N
XLogP6.54
TPSA104.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.89
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate?
The IUPAC name of 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate (CID 158354928) is 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate.
What is the SMILES notation for 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate?
The canonical SMILES for 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate is CCOC(=O)c1cc(C(F)(F)F)sc1N.FC(F)(F)c1cc2c(Cl)nc(-c3ccno3)nc2s1.
What is the InChIKey of 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate?
The InChIKey is GSTIGJCQQBODFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3ClF3N3OS.C8H8F3NO2S/c11-7-4-3-6(10(12,13)14)19-9(4)17-8(16-7)5-1-2-15-18-5;1-2-14-7(13)4-3-5(8(9,10)11)15-6(4)12/h1-3H;3H,2,12H2,1H3.
What are the key properties of 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate?
5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate has a molecular weight of 544.89 g/mol, XLogP of 6.54, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-6-(trifluoromethyl)thieno[2,3-d]pyrimidin-2-yl]-1,2-oxazole;ethyl 2-amino-5-(trifluoromethyl)thiophene-3-carboxylate is sourced from PubChem (CID 158354928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).