ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

C18H19N3O2S — CID 4080136

IUPACethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCc3ccccc3)c2c1C
InChIInChI=1S/C18H19N3O2S/c1-4-23-18(22)15-11(2)14-16(20-12(3)21-17(14)24-15)19-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,20,21)
InChIKeySODMBVYLWHGAFJ-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.10
Rot. Bonds5

About ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 4080136) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID4080136
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Nameethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(C)nc(NCc3ccccc3)c2c1C
InChIInChI=1S/C18H19N3O2S/c1-4-23-18(22)15-11(2)14-16(20-12(3)21-17(14)24-15)19-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,20,21)
InChIKeySODMBVYLWHGAFJ-UHFFFAOYSA-N
XLogP4.10
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate (CID 4080136) is ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(C)nc(NCc3ccccc3)c2c1C.
What is the InChIKey of ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is SODMBVYLWHGAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-4-23-18(22)15-11(2)14-16(20-12(3)21-17(14)24-15)19-10-13-8-6-5-7-9-13/h5-9H,4,10H2,1-3H3,(H,19,20,21).
What are the key properties of ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 341.44 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 4080136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).