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

C25H16Cl2F8N2O5S — CID 178055199

IUPAC6-[4-[1-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(OC(c3ccc(Cl)c(Cl)c3)C(F)F)c(OC(F)(F)F)c2)sc2c1c(=O)[nH]c(=O)n2C[C@@H](O)C(F)(F)F
InChIInChI=1S/C25H16Cl2F8N2O5S/c1-9-17-21(39)36-23(40)37(8-16(38)24(30,31)32)22(17)43-19(9)11-3-5-14(15(7-11)42-25(33,34)35)41-18(20(28)29)10-2-4-12(26)13(27)6-10/h2-7,16,18,20,38H,8H2,1H3,(H,36,39,40)/t16-,18?/m1/s1
InChIKeyXSEHJDOKYUNLFF-PYUWXLGESA-N
MW679.37 g/mol
LogP7.24
Rot. Bonds8

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

6-[4-[1-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 178055199) has the molecular formula C25H16Cl2F8N2O5S and a molecular weight of 679.37 g/mol. Its IUPAC name is 6-[4-[1-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-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-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID178055199
Molecular FormulaC25H16Cl2F8N2O5S
Molecular Weight679.37 g/mol
Exact Mass678.00
IUPAC Name6-[4-[1-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(OC(c3ccc(Cl)c(Cl)c3)C(F)F)c(OC(F)(F)F)c2)sc2c1c(=O)[nH]c(=O)n2C[C@@H](O)C(F)(F)F
InChIInChI=1S/C25H16Cl2F8N2O5S/c1-9-17-21(39)36-23(40)37(8-16(38)24(30,31)32)22(17)43-19(9)11-3-5-14(15(7-11)42-25(33,34)35)41-18(20(28)29)10-2-4-12(26)13(27)6-10/h2-7,16,18,20,38H,8H2,1H3,(H,36,39,40)/t16-,18?/m1/s1
InChIKeyXSEHJDOKYUNLFF-PYUWXLGESA-N
XLogP7.24
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.37
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-[1-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-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-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-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-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 178055199) is 6-[4-[1-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-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-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-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-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-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(c3ccc(Cl)c(Cl)c3)C(F)F)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-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is XSEHJDOKYUNLFF-PYUWXLGESA-N. The full InChI is InChI=1S/C25H16Cl2F8N2O5S/c1-9-17-21(39)36-23(40)37(8-16(38)24(30,31)32)22(17)43-19(9)11-3-5-14(15(7-11)42-25(33,34)35)41-18(20(28)29)10-2-4-12(26)13(27)6-10/h2-7,16,18,20,38H,8H2,1H3,(H,36,39,40)/t16-,18?/m1/s1.
What are the key properties of 6-[4-[1-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-3-(trifluoromethoxy)phenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione?
6-[4-[1-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-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 679.37 g/mol, XLogP of 7.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(3,4-dichlorophenyl)-2,2-difluoroethoxy]-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 178055199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).