3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde

C14H17FN2O3S — CID 134305507

IUPAC3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCCn1c(=O)c2c(C)c(C=O)sc2n(CCCCF)c1=O
InChIInChI=1S/C14H17FN2O3S/c1-3-16-12(19)11-9(2)10(8-18)21-13(11)17(14(16)20)7-5-4-6-15/h8H,3-7H2,1-2H3
InChIKeyYJEXLGPSBZDTGI-UHFFFAOYSA-N
MW312.37 g/mol
LogP2.12
Rot. Bonds6

About 3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde

3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde (PubChem CID 134305507) has the molecular formula C14H17FN2O3S and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde.

Molecular Properties

Compound Name3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
PubChem CID134305507
Molecular FormulaC14H17FN2O3S
Molecular Weight312.37 g/mol
Exact Mass312.09
IUPAC Name3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
SMILESCCn1c(=O)c2c(C)c(C=O)sc2n(CCCCF)c1=O
InChIInChI=1S/C14H17FN2O3S/c1-3-16-12(19)11-9(2)10(8-18)21-13(11)17(14(16)20)7-5-4-6-15/h8H,3-7H2,1-2H3
InChIKeyYJEXLGPSBZDTGI-UHFFFAOYSA-N
XLogP2.12
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The IUPAC name of 3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde (CID 134305507) is 3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde.
What is the SMILES notation for 3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The canonical SMILES for 3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde is CCn1c(=O)c2c(C)c(C=O)sc2n(CCCCF)c1=O.
What is the InChIKey of 3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
The InChIKey is YJEXLGPSBZDTGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3S/c1-3-16-12(19)11-9(2)10(8-18)21-13(11)17(14(16)20)7-5-4-6-15/h8H,3-7H2,1-2H3.
What are the key properties of 3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde?
3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde has a molecular weight of 312.37 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 134305507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).