3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide

C15H18F3N3O4S — CID 122575249

IUPAC3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCn1c(=O)c2c(C)c(C(=O)N(C)OC)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C15H18F3N3O4S/c1-5-20-11(22)9-8(2)10(12(23)19(3)25-4)26-13(9)21(14(20)24)7-6-15(16,17)18/h5-7H2,1-4H3
InChIKeyGMHUNSSQEWBZGO-UHFFFAOYSA-N
MW393.39 g/mol
LogP2.14
Rot. Bonds5

About 3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide

3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 122575249) has the molecular formula C15H18F3N3O4S and a molecular weight of 393.39 g/mol. Its IUPAC name is 3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID122575249
Molecular FormulaC15H18F3N3O4S
Molecular Weight393.39 g/mol
Exact Mass393.10
IUPAC Name3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCCn1c(=O)c2c(C)c(C(=O)N(C)OC)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C15H18F3N3O4S/c1-5-20-11(22)9-8(2)10(12(23)19(3)25-4)26-13(9)21(14(20)24)7-6-15(16,17)18/h5-7H2,1-4H3
InChIKeyGMHUNSSQEWBZGO-UHFFFAOYSA-N
XLogP2.14
TPSA73.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.39
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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 3-ethyl-5-formyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016294
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-(3,3,3-trifluoro-2-methoxypropyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016399
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
[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-[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
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-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamic acid
CID 122574947
methyl N-[1-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]-4,5-dihydroimidazol-2-yl]carbamate
CID 122575472
2-[1-[3-[2-(4-fluorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetic acid
CID 118010523

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 122575249) is 3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide is CCn1c(=O)c2c(C)c(C(=O)N(C)OC)sc2n(CCC(F)(F)F)c1=O.
What is the InChIKey of 3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is GMHUNSSQEWBZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O4S/c1-5-20-11(22)9-8(2)10(12(23)19(3)25-4)26-13(9)21(14(20)24)7-6-15(16,17)18/h5-7H2,1-4H3.
What are the key properties of 3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 393.39 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 122575249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).