ethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate

C15H12ClN3O2S — CID 12071223

IUPACethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cccnc3)nc(Cl)c2c1C
InChIInChI=1S/C15H12ClN3O2S/c1-3-21-15(20)11-8(2)10-12(16)18-13(19-14(10)22-11)9-5-4-6-17-7-9/h4-7H,3H2,1-2H3
InChIKeyNDONDUPXECAUBU-UHFFFAOYSA-N
MW333.80 g/mol
LogP3.89
Rot. Bonds3

About ethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 12071223) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is ethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID12071223
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Nameethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(-c3cccnc3)nc(Cl)c2c1C
InChIInChI=1S/C15H12ClN3O2S/c1-3-21-15(20)11-8(2)10-12(16)18-13(19-14(10)22-11)9-5-4-6-17-7-9/h4-7H,3H2,1-2H3
InChIKeyNDONDUPXECAUBU-UHFFFAOYSA-N
XLogP3.89
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[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-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate (CID 12071223) is ethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(-c3cccnc3)nc(Cl)c2c1C.
What is the InChIKey of ethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NDONDUPXECAUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c1-3-21-15(20)11-8(2)10-12(16)18-13(19-14(10)22-11)9-5-4-6-17-7-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 333.80 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-5-methyl-2-pyridin-3-ylthieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 12071223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).