6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione

C24H18F6N2O5S — CID 178055118

IUPAC6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCC(Oc1ccc(-c2cc3c(s2)c(=O)[nH]c(=O)n3CC(O)C(F)(F)F)cc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C24H18F6N2O5S/c1-12(13-5-3-2-4-6-13)36-16-8-7-14(9-17(16)37-24(28,29)30)18-10-15-20(38-18)21(34)31-22(35)32(15)11-19(33)23(25,26)27/h2-10,12,19,33H,11H2,1H3,(H,31,34,35)
InChIKeySRBRSLJLGRVEBP-UHFFFAOYSA-N
MW560.47 g/mol
LogP5.38
Rot. Bonds7

About 6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione

6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 178055118) has the molecular formula C24H18F6N2O5S and a molecular weight of 560.47 g/mol. Its IUPAC name is 6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID178055118
Molecular FormulaC24H18F6N2O5S
Molecular Weight560.47 g/mol
Exact Mass560.08
IUPAC Name6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione
SMILESCC(Oc1ccc(-c2cc3c(s2)c(=O)[nH]c(=O)n3CC(O)C(F)(F)F)cc1OC(F)(F)F)c1ccccc1
InChIInChI=1S/C24H18F6N2O5S/c1-12(13-5-3-2-4-6-13)36-16-8-7-14(9-17(16)37-24(28,29)30)18-10-15-20(38-18)21(34)31-22(35)32(15)11-19(33)23(25,26)27/h2-10,12,19,33H,11H2,1H3,(H,31,34,35)
InChIKeySRBRSLJLGRVEBP-UHFFFAOYSA-N
XLogP5.38
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.47
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione (CID 178055118) is 6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione is CC(Oc1ccc(-c2cc3c(s2)c(=O)[nH]c(=O)n3CC(O)C(F)(F)F)cc1OC(F)(F)F)c1ccccc1.
What is the InChIKey of 6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is SRBRSLJLGRVEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F6N2O5S/c1-12(13-5-3-2-4-6-13)36-16-8-7-14(9-17(16)37-24(28,29)30)18-10-15-20(38-18)21(34)31-22(35)32(15)11-19(33)23(25,26)27/h2-10,12,19,33H,11H2,1H3,(H,31,34,35).
What are the key properties of 6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione?
6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 560.47 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(1-phenylethoxy)-3-(trifluoromethoxy)phenyl]-1-(3,3,3-trifluoro-2-hydroxypropyl)thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 178055118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).