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

C25H19ClF6N2O5S — CID 178055251

IUPAC6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(OC(C)c3cccc(Cl)c3)c(OC(F)(F)F)c2)sc2c1c(=O)[nH]c(=O)n2C[C@@H](O)C(F)(F)F
InChIInChI=1S/C25H19ClF6N2O5S/c1-11-19-21(36)33-23(37)34(10-18(35)24(27,28)29)22(19)40-20(11)14-6-7-16(17(9-14)39-25(30,31)32)38-12(2)13-4-3-5-15(26)8-13/h3-9,12,18,35H,10H2,1-2H3,(H,33,36,37)/t12?,18-/m1/s1
InChIKeyAPURPYTWKBMVSR-VMHBGOFLSA-N
MW608.94 g/mol
LogP6.34
Rot. Bonds7

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

6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 178055251) has the molecular formula C25H19ClF6N2O5S and a molecular weight of 608.94 g/mol. Its IUPAC name is 6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID178055251
Molecular FormulaC25H19ClF6N2O5S
Molecular Weight608.94 g/mol
Exact Mass608.06
IUPAC Name6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(OC(C)c3cccc(Cl)c3)c(OC(F)(F)F)c2)sc2c1c(=O)[nH]c(=O)n2C[C@@H](O)C(F)(F)F
InChIInChI=1S/C25H19ClF6N2O5S/c1-11-19-21(36)33-23(37)34(10-18(35)24(27,28)29)22(19)40-20(11)14-6-7-16(17(9-14)39-25(30,31)32)38-12(2)13-4-3-5-15(26)8-13/h3-9,12,18,35H,10H2,1-2H3,(H,33,36,37)/t12?,18-/m1/s1
InChIKeyAPURPYTWKBMVSR-VMHBGOFLSA-N
XLogP6.34
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.94
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 178055251) is 6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-c2ccc(OC(C)c3cccc(Cl)c3)c(OC(F)(F)F)c2)sc2c1c(=O)[nH]c(=O)n2C[C@@H](O)C(F)(F)F.
What is the InChIKey of 6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is APURPYTWKBMVSR-VMHBGOFLSA-N. The full InChI is InChI=1S/C25H19ClF6N2O5S/c1-11-19-21(36)33-23(37)34(10-18(35)24(27,28)29)22(19)40-20(11)14-6-7-16(17(9-14)39-25(30,31)32)38-12(2)13-4-3-5-15(26)8-13/h3-9,12,18,35H,10H2,1-2H3,(H,33,36,37)/t12?,18-/m1/s1.
What are the key properties of 6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione?
6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 608.94 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(3-chlorophenyl)ethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 178055251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).