tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate

C21H29N3O5S — CID 161375140

IUPACtert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
SMILESCCn1c(=O)c2c(C)c(/C=N/CC(=O)OC(C)(C)C)sc2n(CC2CCCO2)c1=O
InChIInChI=1S/C21H29N3O5S/c1-6-23-18(26)17-13(2)15(10-22-11-16(25)29-21(3,4)5)30-19(17)24(20(23)27)12-14-8-7-9-28-14/h10,14H,6-9,11-12H2,1-5H3/b22-10+
InChIKeyVQZBIBJPQVCBQT-LSHDLFTRSA-N
MW435.55 g/mol
LogP2.49
Rot. Bonds6

About tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate

tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate (PubChem CID 161375140) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
PubChem CID161375140
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Nametert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
SMILESCCn1c(=O)c2c(C)c(/C=N/CC(=O)OC(C)(C)C)sc2n(CC2CCCO2)c1=O
InChIInChI=1S/C21H29N3O5S/c1-6-23-18(26)17-13(2)15(10-22-11-16(25)29-21(3,4)5)30-19(17)24(20(23)27)12-14-8-7-9-28-14/h10,14H,6-9,11-12H2,1-5H3/b22-10+
InChIKeyVQZBIBJPQVCBQT-LSHDLFTRSA-N
XLogP2.49
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(E)-[5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)-3-propan-2-ylthieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134322299
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
tert-butyl 2-[[3-cyclopropyl-1-(2-fluoroethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
CID 160880103
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 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
3-ethyl-5-methyl-1-(oxolan-2-ylmethyl)-6-[(3-oxo-1H-pyrazol-2-yl)methyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 122575291
3-(2-methoxyethyl)-5-methyl-1-(oxetan-2-ylmethyl)-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 122574783
6-[(2-tert-butylhydrazinyl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 162041978
tert-butyl N-[[[3-cyclopropyl-5-methyl-2,4-dioxo-1-(2-propan-2-yloxyethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]methyl]carbamate
CID 163809017
3-(2,2-dimethylpropyl)-6-[(2,3-dioxopiperazin-1-yl)methyl]-5-methyl-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 122575425
5-methyl-1-(oxolan-2-ylmethyl)-6-[(5-oxo-4H-1,2,4-triazol-1-yl)methyl]-3-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 137026473
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate?
The IUPAC name of tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate (CID 161375140) is tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate?
The canonical SMILES for tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate is CCn1c(=O)c2c(C)c(/C=N/CC(=O)OC(C)(C)C)sc2n(CC2CCCO2)c1=O.
What is the InChIKey of tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate?
The InChIKey is VQZBIBJPQVCBQT-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-6-23-18(26)17-13(2)15(10-22-11-16(25)29-21(3,4)5)30-19(17)24(20(23)27)12-14-8-7-9-28-14/h10,14H,6-9,11-12H2,1-5H3/b22-10+.
What are the key properties of tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate?
tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate has a molecular weight of 435.55 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-ethyl-5-methyl-2,4-dioxo-1-(oxolan-2-ylmethyl)thieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate is sourced from PubChem (CID 161375140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).