6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione

C24H19F5N2O4S — CID 178055098

IUPAC6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(OCc3ccccc3)c(C(F)F)c2)sc2c1c(=O)[nH]c(=O)n2C[C@@H](O)C(F)(F)F
InChIInChI=1S/C24H19F5N2O4S/c1-12-18-21(33)30-23(34)31(10-17(32)24(27,28)29)22(18)36-19(12)14-7-8-16(15(9-14)20(25)26)35-11-13-5-3-2-4-6-13/h2-9,17,20,32H,10-11H2,1H3,(H,30,33,34)/t17-/m1/s1
InChIKeyLBPLKFMOTGKLSU-QGZVFWFLSA-N
MW526.48 g/mol
LogP5.17
Rot. Bonds7

About 6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione

6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 178055098) has the molecular formula C24H19F5N2O4S and a molecular weight of 526.48 g/mol. Its IUPAC name is 6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID178055098
Molecular FormulaC24H19F5N2O4S
Molecular Weight526.48 g/mol
Exact Mass526.10
IUPAC Name6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(-c2ccc(OCc3ccccc3)c(C(F)F)c2)sc2c1c(=O)[nH]c(=O)n2C[C@@H](O)C(F)(F)F
InChIInChI=1S/C24H19F5N2O4S/c1-12-18-21(33)30-23(34)31(10-17(32)24(27,28)29)22(18)36-19(12)14-7-8-16(15(9-14)20(25)26)35-11-13-5-3-2-4-6-13/h2-9,17,20,32H,10-11H2,1H3,(H,30,33,34)/t17-/m1/s1
InChIKeyLBPLKFMOTGKLSU-QGZVFWFLSA-N
XLogP5.17
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.48
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-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-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione (CID 178055098) is 6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-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-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(-c2ccc(OCc3ccccc3)c(C(F)F)c2)sc2c1c(=O)[nH]c(=O)n2C[C@@H](O)C(F)(F)F.
What is the InChIKey of 6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is LBPLKFMOTGKLSU-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H19F5N2O4S/c1-12-18-21(33)30-23(34)31(10-17(32)24(27,28)29)22(18)36-19(12)14-7-8-16(15(9-14)20(25)26)35-11-13-5-3-2-4-6-13/h2-9,17,20,32H,10-11H2,1H3,(H,30,33,34)/t17-/m1/s1.
What are the key properties of 6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione?
6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 526.48 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(difluoromethyl)-4-phenylmethoxyphenyl]-5-methyl-1-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 178055098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).