tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate

C17H19F3N2O5S — CID 118016294

IUPACtert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCn1c(=O)c2c(C=O)c(C(=O)OC(C)(C)C)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C17H19F3N2O5S/c1-5-21-12(24)10-9(8-23)11(14(25)27-16(2,3)4)28-13(10)22(15(21)26)7-6-17(18,19)20/h8H,5-7H2,1-4H3
InChIKeyFAZXEVFJDBSPMX-UHFFFAOYSA-N
MW420.41 g/mol
LogP2.96
Rot. Bonds5

About tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate

tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118016294) has the molecular formula C17H19F3N2O5S and a molecular weight of 420.41 g/mol. Its IUPAC name is tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID118016294
Molecular FormulaC17H19F3N2O5S
Molecular Weight420.41 g/mol
Exact Mass420.10
IUPAC Nametert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCn1c(=O)c2c(C=O)c(C(=O)OC(C)(C)C)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C17H19F3N2O5S/c1-5-21-12(24)10-9(8-23)11(14(25)27-16(2,3)4)28-13(10)22(15(21)26)7-6-17(18,19)20/h8H,5-7H2,1-4H3
InChIKeyFAZXEVFJDBSPMX-UHFFFAOYSA-N
XLogP2.96
TPSA87.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-ethyl-5-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016241
tert-butyl 5-methyl-2,4-dioxo-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016351
tert-butyl 5-methyl-2,4-dioxo-3-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016399
3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 122575249
tert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 163602584
tert-butyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamic acid
CID 122574919
tert-butyl N-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134322320
5-(difluoromethyl)-3-ethyl-6-(4-ethyl-4-hydroxypiperidine-1-carbonyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118011003
tert-butyl-[carbamoyl-[[3-ethyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
CID 122575130
[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
CID 118010863
tert-butyl N-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
CID 140848227
tert-butyl N-[(E)-[3-ethyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322125

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 118016294) is tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCn1c(=O)c2c(C=O)c(C(=O)OC(C)(C)C)sc2n(CCC(F)(F)F)c1=O.
What is the InChIKey of tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is FAZXEVFJDBSPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O5S/c1-5-21-12(24)10-9(8-23)11(14(25)27-16(2,3)4)28-13(10)22(15(21)26)7-6-17(18,19)20/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 420.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118016294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).