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

C24H26ClF3N2O4S — CID 163602584

IUPACtert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OC(C)(C)C)sc2c1c(=O)n(CCc1ccccc1Cl)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C24H26ClF3N2O4S/c1-5-15-17-19(31)29(12-10-14-8-6-7-9-16(14)25)22(33)30(13-11-24(26,27)28)20(17)35-18(15)21(32)34-23(2,3)4/h6-9H,5,10-13H2,1-4H3
InChIKeyGYXOOXMUZLKWBT-UHFFFAOYSA-N
MW531.00 g/mol
LogP5.59
Rot. Bonds7

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

tert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 163602584) has the molecular formula C24H26ClF3N2O4S and a molecular weight of 531.00 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID163602584
Molecular FormulaC24H26ClF3N2O4S
Molecular Weight531.00 g/mol
Exact Mass530.13
IUPAC Nametert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OC(C)(C)C)sc2c1c(=O)n(CCc1ccccc1Cl)c(=O)n2CCC(F)(F)F
InChIInChI=1S/C24H26ClF3N2O4S/c1-5-15-17-19(31)29(12-10-14-8-6-7-9-16(14)25)22(33)30(13-11-24(26,27)28)20(17)35-18(15)21(32)34-23(2,3)4/h6-9H,5,10-13H2,1-4H3
InChIKeyGYXOOXMUZLKWBT-UHFFFAOYSA-N
XLogP5.59
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.00
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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 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
5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118016393
3-ethyl-N-methoxy-N,5-dimethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 122575249
[1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate
CID 118016334
1-[(2-chlorophenyl)methyl]-5,6-dimethyl-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 15989060
ethyl 3-(2-amino-2-oxoethyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 46728534
[3-(2-methoxypropyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl] hydrogen carbonate
CID 118010863
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
tert-butyl 4-[3-[4-(2-chlorophenyl)butyl]-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 174224744
ethyl 2-[6-(4-methoxyphenyl)-1-[2-(2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 10815506

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of 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) is tert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCc1c(C(=O)OC(C)(C)C)sc2c1c(=O)n(CCc1ccccc1Cl)c(=O)n2CCC(F)(F)F.
What is the InChIKey of tert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is GYXOOXMUZLKWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N2O4S/c1-5-15-17-19(31)29(12-10-14-8-6-7-9-16(14)25)22(33)30(13-11-24(26,27)28)20(17)35-18(15)21(32)34-23(2,3)4/h6-9H,5,10-13H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate?
tert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 531.00 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-chlorophenyl)ethyl]-5-ethyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 163602584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).