tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate

C21H29N3O5S — CID 160641603

IUPACtert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
SMILESCCOCCn1c(=O)n(C2CC2)c(=O)c2c(C)c(/C=N/CC(=O)OC(C)(C)C)sc21
InChIInChI=1S/C21H29N3O5S/c1-6-28-10-9-23-19-17(18(26)24(20(23)27)14-7-8-14)13(2)15(30-19)11-22-12-16(25)29-21(3,4)5/h11,14H,6-10,12H2,1-5H3/b22-11+
InChIKeyRJGBODBVNUMDMF-SSDVNMTOSA-N
MW435.55 g/mol
LogP2.67
Rot. Bonds8

About tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate

tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate (PubChem CID 160641603) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
PubChem CID160641603
Molecular FormulaC21H29N3O5S
Molecular Weight435.55 g/mol
Exact Mass435.18
IUPAC Nametert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate
SMILESCCOCCn1c(=O)n(C2CC2)c(=O)c2c(C)c(/C=N/CC(=O)OC(C)(C)C)sc21
InChIInChI=1S/C21H29N3O5S/c1-6-28-10-9-23-19-17(18(26)24(20(23)27)14-7-8-14)13(2)15(30-19)11-22-12-16(25)29-21(3,4)5/h11,14H,6-10,12H2,1-5H3/b22-11+
InChIKeyRJGBODBVNUMDMF-SSDVNMTOSA-N
XLogP2.67
TPSA91.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.55
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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 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
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
tert-butyl 2-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]acetate
CID 158119325
tert-butyl N-[[3-cyclopropyl-1-[(3,3-difluorocyclopentyl)methyl]-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]carbamate
CID 134367397
3-cyclopropyl-1-(4-fluorobutyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134385010
tert-butyl N-[[3-cyclopentyl-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylamino]carbamate
CID 134366518
tert-butyl N-[carbamoyl-[(3-cyclopropyl-5-methyl-2,4-dioxo-1-propylthieno[2,3-d]pyrimidin-6-yl)methyl]amino]carbamate
CID 134366490
3-(2-ethoxyethyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134305412
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
6-[(tert-butylhydrazinylidene)methyl]-3-cyclopropyl-1-[(2,2-difluorocyclopropyl)methyl]-5-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 150935825
3-(3,3-difluorocyclobutyl)-1-(2-methoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carbaldehyde
CID 134366465

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate?
The IUPAC name of tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate (CID 160641603) is tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate?
The canonical SMILES for tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate is CCOCCn1c(=O)n(C2CC2)c(=O)c2c(C)c(/C=N/CC(=O)OC(C)(C)C)sc21.
What is the InChIKey of tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate?
The InChIKey is RJGBODBVNUMDMF-SSDVNMTOSA-N. The full InChI is InChI=1S/C21H29N3O5S/c1-6-28-10-9-23-19-17(18(26)24(20(23)27)14-7-8-14)13(2)15(30-19)11-22-12-16(25)29-21(3,4)5/h11,14H,6-10,12H2,1-5H3/b22-11+.
What are the key properties of tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate?
tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate has a molecular weight of 435.55 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-cyclopropyl-1-(2-ethoxyethyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]methylideneamino]acetate is sourced from PubChem (CID 160641603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).