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5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

C18H17F3N2O2S — CID 155537122

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C18H17F3N2O2S/c1-12-11-26-16-14(12)15(24)22(9-7-13-5-3-2-4-6-13)17(25)23(16)10-8-18(19,20)21/h2-6,11H,7-10H2,1H3
InChIKeyKZJHKOMTKKDZJJ-UHFFFAOYSA-N
MW382.41 g/mol
LogP3.73
Rot. Bonds5

About 5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione

5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 155537122) has the molecular formula C18H17F3N2O2S and a molecular weight of 382.41 g/mol. Its IUPAC name is 5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID155537122
Molecular FormulaC18H17F3N2O2S
Molecular Weight382.41 g/mol
Exact Mass382.10
IUPAC Name5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C18H17F3N2O2S/c1-12-11-26-16-14(12)15(24)22(9-7-13-5-3-2-4-6-13)17(25)23(16)10-8-18(19,20)21/h2-6,11H,7-10H2,1H3
InChIKeyKZJHKOMTKKDZJJ-UHFFFAOYSA-N
XLogP3.73
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 155537122) is 5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1csc2c1c(=O)n(CCc1ccccc1)c(=O)n2CCC(F)(F)F.
What is the InChIKey of 5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is KZJHKOMTKKDZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2S/c1-12-11-26-16-14(12)15(24)22(9-7-13-5-3-2-4-6-13)17(25)23(16)10-8-18(19,20)21/h2-6,11H,7-10H2,1H3.
What are the key properties of 5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione?
5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 382.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 155537122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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