tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate

C22H33N3O5S — CID 158119325

IUPACtert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
SMILESCOCCn1c(=O)n(C2CCCC2)c(=O)c2c(C)c(CNCC(=O)OC(C)(C)C)sc21
InChIInChI=1S/C22H33N3O5S/c1-14-16(12-23-13-17(26)30-22(2,3)4)31-20-18(14)19(27)25(15-8-6-7-9-15)21(28)24(20)10-11-29-5/h15,23H,6-13H2,1-5H3
InChIKeyFRKIUHKFYZYKPW-UHFFFAOYSA-N
MW451.59 g/mol
LogP2.73
Rot. Bonds8

About tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate

tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate (PubChem CID 158119325) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
PubChem CID158119325
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Nametert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
SMILESCOCCn1c(=O)n(C2CCCC2)c(=O)c2c(C)c(CNCC(=O)OC(C)(C)C)sc21
InChIInChI=1S/C22H33N3O5S/c1-14-16(12-23-13-17(26)30-22(2,3)4)31-20-18(14)19(27)25(15-8-6-7-9-15)21(28)24(20)10-11-29-5/h15,23H,6-13H2,1-5H3
InChIKeyFRKIUHKFYZYKPW-UHFFFAOYSA-N
XLogP2.73
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134366518
6-[(2-aminoethylamino)methyl]-3-cyclopentyl-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366599
tert-butyl 2-[[3-cyclopropyl-5-methyl-2,4-dioxo-1-[[(2S)-oxolan-2-yl]methyl]thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 158502107
tert-butyl 2-[[1-ethyl-5-methyl-3-[(1S,2S)-2-methylcyclopropyl]-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 157261503
tert-butyl N-[[3-cyclopentyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134367643
N-[[1-(2-methoxyethyl)-5-methyl-2,4-dioxo-3-spiro[3.3]heptan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylamino]formamide
CID 134384541
tert-butyl 2-[[3-(2,2-dimethylpropyl)-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 158212394
3-(3-methoxycyclobutyl)-1-(2-methoxyethyl)-5-methyl-6-[(2-methylhydrazinyl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134384959
6-[(2-aminoethylamino)methyl]-3-cyclopropyl-5-methyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 134366703
tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
CID 160641603
tert-butyl N-[carbamoyl-[[3-cyclohexyl-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamate
CID 134384542
6-[(2-aminoethylamino)methyl]-3-(2-methoxycyclopropyl)-1-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 134366477

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate (CID 158119325) is tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate is COCCn1c(=O)n(C2CCCC2)c(=O)c2c(C)c(CNCC(=O)OC(C)(C)C)sc21.
What is the InChIKey of tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate?
The InChIKey is FRKIUHKFYZYKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-14-16(12-23-13-17(26)30-22(2,3)4)31-20-18(14)19(27)25(15-8-6-7-9-15)21(28)24(20)10-11-29-5/h15,23H,6-13H2,1-5H3.
What are the key properties of tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate?
tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate has a molecular weight of 451.59 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate is sourced from PubChem (CID 158119325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).