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

C25H17ClF8N2O5S — CID 178055223

IUPAC6-[4-[1-(4-chlorophenyl)-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)cc3)C(F)F)c(OC(F)(F)F)c2)sc2c1c(=O)[nH]c(=O)n2C[C@@H](O)C(F)(F)F
InChIInChI=1S/C25H17ClF8N2O5S/c1-10-17-21(38)35-23(39)36(9-16(37)24(29,30)31)22(17)42-19(10)12-4-7-14(15(8-12)41-25(32,33)34)40-18(20(27)28)11-2-5-13(26)6-3-11/h2-8,16,18,20,37H,9H2,1H3,(H,35,38,39)/t16-,18?/m1/s1
InChIKeyBMXDBCVLKDKVEZ-PYUWXLGESA-N
MW644.92 g/mol
LogP6.59
Rot. Bonds8

About 6-[4-[1-(4-chlorophenyl)-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-(4-chlorophenyl)-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 178055223) has the molecular formula C25H17ClF8N2O5S and a molecular weight of 644.92 g/mol. Its IUPAC name is 6-[4-[1-(4-chlorophenyl)-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-(4-chlorophenyl)-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 CID178055223
Molecular FormulaC25H17ClF8N2O5S
Molecular Weight644.92 g/mol
Exact Mass644.04
IUPAC Name6-[4-[1-(4-chlorophenyl)-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)cc3)C(F)F)c(OC(F)(F)F)c2)sc2c1c(=O)[nH]c(=O)n2C[C@@H](O)C(F)(F)F
InChIInChI=1S/C25H17ClF8N2O5S/c1-10-17-21(38)35-23(39)36(9-16(37)24(29,30)31)22(17)42-19(10)12-4-7-14(15(8-12)41-25(32,33)34)40-18(20(27)28)11-2-5-13(26)6-3-11/h2-8,16,18,20,37H,9H2,1H3,(H,35,38,39)/t16-,18?/m1/s1
InChIKeyBMXDBCVLKDKVEZ-PYUWXLGESA-N
XLogP6.59
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.92
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[4-[1-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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 178055223) is 6-[4-[1-(4-chlorophenyl)-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-(4-chlorophenyl)-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-(4-chlorophenyl)-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)cc3)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-(4-chlorophenyl)-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 BMXDBCVLKDKVEZ-PYUWXLGESA-N. The full InChI is InChI=1S/C25H17ClF8N2O5S/c1-10-17-21(38)35-23(39)36(9-16(37)24(29,30)31)22(17)42-19(10)12-4-7-14(15(8-12)41-25(32,33)34)40-18(20(27)28)11-2-5-13(26)6-3-11/h2-8,16,18,20,37H,9H2,1H3,(H,35,38,39)/t16-,18?/m1/s1.
What are the key properties of 6-[4-[1-(4-chlorophenyl)-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-(4-chlorophenyl)-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 644.92 g/mol, XLogP of 6.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[1-(4-chlorophenyl)-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 178055223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).