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

C18H23F3N2O5S — CID 118016241

IUPACtert-butyl 3-ethyl-5-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCn1c(=O)c2c(C(C)O)c(C(=O)OC(C)(C)C)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C18H23F3N2O5S/c1-6-22-13(25)11-10(9(2)24)12(15(26)28-17(3,4)5)29-14(11)23(16(22)27)8-7-18(19,20)21/h9,24H,6-8H2,1-5H3
InChIKeySJTXRFBHIXGMHO-UHFFFAOYSA-N
MW436.45 g/mol
LogP3.21
Rot. Bonds5

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

tert-butyl 3-ethyl-5-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 118016241) has the molecular formula C18H23F3N2O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is tert-butyl 3-ethyl-5-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-5-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID118016241
Molecular FormulaC18H23F3N2O5S
Molecular Weight436.45 g/mol
Exact Mass436.13
IUPAC Nametert-butyl 3-ethyl-5-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCn1c(=O)c2c(C(C)O)c(C(=O)OC(C)(C)C)sc2n(CCC(F)(F)F)c1=O
InChIInChI=1S/C18H23F3N2O5S/c1-6-22-13(25)11-10(9(2)24)12(15(26)28-17(3,4)5)29-14(11)23(16(22)27)8-7-18(19,20)21/h9,24H,6-8H2,1-5H3
InChIKeySJTXRFBHIXGMHO-UHFFFAOYSA-N
XLogP3.21
TPSA90.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

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 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
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
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
[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-[[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
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
5-(difluoromethyl)-6-(4-hydroxy-4-methylpiperidine-1-carbonyl)-3-propyl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118016271
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-[(E)-[5-methyl-2,4-dioxo-3-(1,1,1-trifluoropropan-2-yl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322325
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-5-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-5-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 118016241) is tert-butyl 3-ethyl-5-(1-hydroxyethyl)-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-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-5-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCn1c(=O)c2c(C(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-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SJTXRFBHIXGMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O5S/c1-6-22-13(25)11-10(9(2)24)12(15(26)28-17(3,4)5)29-14(11)23(16(22)27)8-7-18(19,20)21/h9,24H,6-8H2,1-5H3.
What are the key properties of tert-butyl 3-ethyl-5-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
tert-butyl 3-ethyl-5-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 436.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-5-(1-hydroxyethyl)-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 118016241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).