[2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

C17H13F3N2O3S — CID 27989522

IUPAC[2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2C(F)(F)F)sc2ncn(C)c(=O)c12
InChIInChI=1S/C17H13F3N2O3S/c1-9-12-14(21-8-22(2)15(12)23)26-13(9)16(24)25-7-10-5-3-4-6-11(10)17(18,19)20/h3-6,8H,7H2,1-2H3
InChIKeyPPDXTZQTIXJAGE-UHFFFAOYSA-N
MW382.36 g/mol
LogP3.68
Rot. Bonds3

About [2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate

[2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 27989522) has the molecular formula C17H13F3N2O3S and a molecular weight of 382.36 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID27989522
Molecular FormulaC17H13F3N2O3S
Molecular Weight382.36 g/mol
Exact Mass382.06
IUPAC Name[2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
SMILESCc1c(C(=O)OCc2ccccc2C(F)(F)F)sc2ncn(C)c(=O)c12
InChIInChI=1S/C17H13F3N2O3S/c1-9-12-14(21-8-22(2)15(12)23)26-13(9)16(24)25-7-10-5-3-4-6-11(10)17(18,19)20/h3-6,8H,7H2,1-2H3
InChIKeyPPDXTZQTIXJAGE-UHFFFAOYSA-N
XLogP3.68
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.36
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate (CID 27989522) is [2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is Cc1c(C(=O)OCc2ccccc2C(F)(F)F)sc2ncn(C)c(=O)c12.
What is the InChIKey of [2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is PPDXTZQTIXJAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S/c1-9-12-14(21-8-22(2)15(12)23)26-13(9)16(24)25-7-10-5-3-4-6-11(10)17(18,19)20/h3-6,8H,7H2,1-2H3.
What are the key properties of [2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate?
[2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 382.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl]methyl 3,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 27989522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).