ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate

C13H17N3O2S — CID 2239201

IUPACethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCNc1ncnc2sc(C(=O)OCC)c(C)c12
InChIInChI=1S/C13H17N3O2S/c1-4-6-14-11-9-8(3)10(13(17)18-5-2)19-12(9)16-7-15-11/h7H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyDGNGJOHLAIEJGG-UHFFFAOYSA-N
MW279.37 g/mol
LogP3.00
Rot. Bonds5

About ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 2239201) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID2239201
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Nameethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCCNc1ncnc2sc(C(=O)OCC)c(C)c12
InChIInChI=1S/C13H17N3O2S/c1-4-6-14-11-9-8(3)10(13(17)18-5-2)19-12(9)16-7-15-11/h7H,4-6H2,1-3H3,(H,14,15,16)
InChIKeyDGNGJOHLAIEJGG-UHFFFAOYSA-N
XLogP3.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate (CID 2239201) is ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate is CCCNc1ncnc2sc(C(=O)OCC)c(C)c12.
What is the InChIKey of ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is DGNGJOHLAIEJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-4-6-14-11-9-8(3)10(13(17)18-5-2)19-12(9)16-7-15-11/h7H,4-6H2,1-3H3,(H,14,15,16).
What are the key properties of ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 279.37 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-4-(propylamino)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 2239201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).