ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate

C20H17Cl2N5O3S — CID 24968058

IUPACethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)nc(N)nc2s1
InChIInChI=1S/C20H17Cl2N5O3S/c1-2-29-19(28)15-10-12-17(25-20(23)26-18(12)31-15)16-13(22)8-11(21)9-14(16)30-7-6-27-5-3-4-24-27/h3-5,8-10H,2,6-7H2,1H3,(H2,23,25,26)
InChIKeyNHBUWTHJTKCYSC-UHFFFAOYSA-N
MW478.36 g/mol
LogP4.70
Rot. Bonds7

About ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 24968058) has the molecular formula C20H17Cl2N5O3S and a molecular weight of 478.36 g/mol. Its IUPAC name is ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID24968058
Molecular FormulaC20H17Cl2N5O3S
Molecular Weight478.36 g/mol
Exact Mass477.04
IUPAC Nameethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1cc2c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)nc(N)nc2s1
InChIInChI=1S/C20H17Cl2N5O3S/c1-2-29-19(28)15-10-12-17(25-20(23)26-18(12)31-15)16-13(22)8-11(21)9-14(16)30-7-6-27-5-3-4-24-27/h3-5,8-10H,2,6-7H2,1H3,(H2,23,25,26)
InChIKeyNHBUWTHJTKCYSC-UHFFFAOYSA-N
XLogP4.70
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.36
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate (CID 24968058) is ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1cc2c(-c3c(Cl)cc(Cl)cc3OCCn3cccn3)nc(N)nc2s1.
What is the InChIKey of ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is NHBUWTHJTKCYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O3S/c1-2-29-19(28)15-10-12-17(25-20(23)26-18(12)31-15)16-13(22)8-11(21)9-14(16)30-7-6-27-5-3-4-24-27/h3-5,8-10H,2,6-7H2,1H3,(H2,23,25,26).
What are the key properties of ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 478.36 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 24968058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).