ethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate

C16H21N3O5S — CID 3238462

IUPACethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
SMILESCCOCCn1cnc2sc(C(=O)NCC(=O)OCC)c(C)c2c1=O
InChIInChI=1S/C16H21N3O5S/c1-4-23-7-6-19-9-18-15-12(16(19)22)10(3)13(25-15)14(21)17-8-11(20)24-5-2/h9H,4-8H2,1-3H3,(H,17,21)
InChIKeyYTJXSGLXJRDWSF-UHFFFAOYSA-N
MW367.43 g/mol
LogP1.10
Rot. Bonds8

About ethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate

ethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate (PubChem CID 3238462) has the molecular formula C16H21N3O5S and a molecular weight of 367.43 g/mol. Its IUPAC name is ethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
PubChem CID3238462
Molecular FormulaC16H21N3O5S
Molecular Weight367.43 g/mol
Exact Mass367.12
IUPAC Nameethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
SMILESCCOCCn1cnc2sc(C(=O)NCC(=O)OCC)c(C)c2c1=O
InChIInChI=1S/C16H21N3O5S/c1-4-23-7-6-19-9-18-15-12(16(19)22)10(3)13(25-15)14(21)17-8-11(20)24-5-2/h9H,4-8H2,1-3H3,(H,17,21)
InChIKeyYTJXSGLXJRDWSF-UHFFFAOYSA-N
XLogP1.10
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.43
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate (CID 3238462) is ethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate is CCOCCn1cnc2sc(C(=O)NCC(=O)OCC)c(C)c2c1=O.
What is the InChIKey of ethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate?
The InChIKey is YTJXSGLXJRDWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O5S/c1-4-23-7-6-19-9-18-15-12(16(19)22)10(3)13(25-15)14(21)17-8-11(20)24-5-2/h9H,4-8H2,1-3H3,(H,17,21).
What are the key properties of ethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate?
ethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate has a molecular weight of 367.43 g/mol, XLogP of 1.10, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2-ethoxyethyl)-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate is sourced from PubChem (CID 3238462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).