[2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

C19H17F3N2O4S — CID 86884808

IUPAC[2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1sc2ncn(CCC(=O)Oc3ccccc3OCC(F)(F)F)c(=O)c2c1C
InChIInChI=1S/C19H17F3N2O4S/c1-11-12(2)29-17-16(11)18(26)24(10-23-17)8-7-15(25)28-14-6-4-3-5-13(14)27-9-19(20,21)22/h3-6,10H,7-9H2,1-2H3
InChIKeyVAGNKGIPUINTEV-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.01
Rot. Bonds6

About [2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate

[2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (PubChem CID 86884808) has the molecular formula C19H17F3N2O4S and a molecular weight of 426.42 g/mol. Its IUPAC name is [2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.

Molecular Properties

Compound Name[2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
PubChem CID86884808
Molecular FormulaC19H17F3N2O4S
Molecular Weight426.42 g/mol
Exact Mass426.09
IUPAC Name[2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
SMILESCc1sc2ncn(CCC(=O)Oc3ccccc3OCC(F)(F)F)c(=O)c2c1C
InChIInChI=1S/C19H17F3N2O4S/c1-11-12(2)29-17-16(11)18(26)24(10-23-17)8-7-15(25)28-14-6-4-3-5-13(14)27-9-19(20,21)22/h3-6,10H,7-9H2,1-2H3
InChIKeyVAGNKGIPUINTEV-UHFFFAOYSA-N
XLogP4.01
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 46467535
methyl 4-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyloxy]benzoate
CID 16616473
N'-[3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoyl]-2-(2-fluorophenoxy)propanehydrazide
CID 43042492
3-[2-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)ethyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 1093547
[3-(propylcarbamoylamino)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate
CID 56528409
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]propanamide
CID 16618952
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-methyl-N-(1-thiophen-2-ylethyl)propanamide
CID 51332816
N-[2-(2-chlorophenoxy)phenyl]-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
CID 30292543
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanehydrazide
CID 60713001
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide
CID 46513646
N-cyclopropyl-3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[(4-fluorophenyl)methyl]propanamide
CID 18164977
3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 16618914

Frequently Asked Questions

What is the IUPAC name of [2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The IUPAC name of [2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate (CID 86884808) is [2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate.
What is the SMILES notation for [2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The canonical SMILES for [2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is Cc1sc2ncn(CCC(=O)Oc3ccccc3OCC(F)(F)F)c(=O)c2c1C.
What is the InChIKey of [2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
The InChIKey is VAGNKGIPUINTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O4S/c1-11-12(2)29-17-16(11)18(26)24(10-23-17)8-7-15(25)28-14-6-4-3-5-13(14)27-9-19(20,21)22/h3-6,10H,7-9H2,1-2H3.
What are the key properties of [2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate?
[2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate has a molecular weight of 426.42 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2,2-trifluoroethoxy)phenyl] 3-(5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-3-yl)propanoate is sourced from PubChem (CID 86884808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).