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

C23H16F6N2O5S — CID 178055276

IUPAC5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)sc2c1c(=O)[nH]c(=O)n2CC(O)C(F)(F)F
InChIInChI=1S/C23H16F6N2O5S/c1-11-17-19(33)30-21(34)31(10-16(32)22(24,25)26)20(17)37-18(11)12-2-4-13(5-3-12)35-14-6-8-15(9-7-14)36-23(27,28)29/h2-9,16,32H,10H2,1H3,(H,30,33,34)
InChIKeySJOCAHJNNASWNJ-UHFFFAOYSA-N
MW546.45 g/mol
LogP5.34
Rot. Bonds6

About 5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione

5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 178055276) has the molecular formula C23H16F6N2O5S and a molecular weight of 546.45 g/mol. Its IUPAC name is 5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID178055276
Molecular FormulaC23H16F6N2O5S
Molecular Weight546.45 g/mol
Exact Mass546.07
IUPAC Name5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)sc2c1c(=O)[nH]c(=O)n2CC(O)C(F)(F)F
InChIInChI=1S/C23H16F6N2O5S/c1-11-17-19(33)30-21(34)31(10-16(32)22(24,25)26)20(17)37-18(11)12-2-4-13(5-3-12)35-14-6-8-15(9-7-14)36-23(27,28)29/h2-9,16,32H,10H2,1H3,(H,30,33,34)
InChIKeySJOCAHJNNASWNJ-UHFFFAOYSA-N
XLogP5.34
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.45
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 178055276) is 5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)sc2c1c(=O)[nH]c(=O)n2CC(O)C(F)(F)F.
What is the InChIKey of 5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is SJOCAHJNNASWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6N2O5S/c1-11-17-19(33)30-21(34)31(10-16(32)22(24,25)26)20(17)37-18(11)12-2-4-13(5-3-12)35-14-6-8-15(9-7-14)36-23(27,28)29/h2-9,16,32H,10H2,1H3,(H,30,33,34).
What are the key properties of 5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione?
5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 546.45 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(3,3,3-trifluoro-2-hydroxypropyl)-6-[4-[4-(trifluoromethoxy)phenoxy]phenyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 178055276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).