3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde

C11H9F3N2O4S — CID 154000155

IUPAC3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCn1c(=O)c2cc(C=O)sc2n(CCOC(F)(F)F)c1=O
InChIInChI=1S/C11H9F3N2O4S/c1-15-8(18)7-4-6(5-17)21-9(7)16(10(15)19)2-3-20-11(12,13)14/h4-5H,2-3H2,1H3
InChIKeyTXFYRIIORIBRDC-UHFFFAOYSA-N
MW322.26 g/mol
LogP1.11
Rot. Bonds4

About 3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde

3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 154000155) has the molecular formula C11H9F3N2O4S and a molecular weight of 322.26 g/mol. Its IUPAC name is 3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID154000155
Molecular FormulaC11H9F3N2O4S
Molecular Weight322.26 g/mol
Exact Mass322.02
IUPAC Name3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCn1c(=O)c2cc(C=O)sc2n(CCOC(F)(F)F)c1=O
InChIInChI=1S/C11H9F3N2O4S/c1-15-8(18)7-4-6(5-17)21-9(7)16(10(15)19)2-3-20-11(12,13)14/h4-5H,2-3H2,1H3
InChIKeyTXFYRIIORIBRDC-UHFFFAOYSA-N
XLogP1.11
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.26
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde (CID 154000155) is 3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde is Cn1c(=O)c2cc(C=O)sc2n(CCOC(F)(F)F)c1=O.
What is the InChIKey of 3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is TXFYRIIORIBRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O4S/c1-15-8(18)7-4-6(5-17)21-9(7)16(10(15)19)2-3-20-11(12,13)14/h4-5H,2-3H2,1H3.
What are the key properties of 3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde?
3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 322.26 g/mol, XLogP of 1.11, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2,4-dioxo-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 154000155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).