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

C22H23ClN4O2S2 — CID 159601133

IUPAC4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1N.CCc1cc2c(Cl)nc(-c3ccccn3)nc2s1
InChIInChI=1S/C13H10ClN3S.C9H13NO2S/c1-2-8-7-9-11(14)16-12(17-13(9)18-8)10-5-3-4-6-15-10;1-3-6-5-7(8(10)13-6)9(11)12-4-2/h3-7H,2H2,1H3;5H,3-4,10H2,1-2H3
InChIKeyMLMOXNJNOICGNH-UHFFFAOYSA-N
MW475.04 g/mol
LogP6.04
Rot. Bonds5

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

4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate (PubChem CID 159601133) has the molecular formula C22H23ClN4O2S2 and a molecular weight of 475.04 g/mol. Its IUPAC name is 4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate.

Molecular Properties

Compound Name4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate
PubChem CID159601133
Molecular FormulaC22H23ClN4O2S2
Molecular Weight475.04 g/mol
Exact Mass474.10
IUPAC Name4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate
SMILESCCOC(=O)c1cc(CC)sc1N.CCc1cc2c(Cl)nc(-c3ccccn3)nc2s1
InChIInChI=1S/C13H10ClN3S.C9H13NO2S/c1-2-8-7-9-11(14)16-12(17-13(9)18-8)10-5-3-4-6-15-10;1-3-6-5-7(8(10)13-6)9(11)12-4-2/h3-7H,2H2,1H3;5H,3-4,10H2,1-2H3
InChIKeyMLMOXNJNOICGNH-UHFFFAOYSA-N
XLogP6.04
TPSA90.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.04
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate?
The IUPAC name of 4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate (CID 159601133) is 4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate.
What is the SMILES notation for 4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate?
The canonical SMILES for 4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate is CCOC(=O)c1cc(CC)sc1N.CCc1cc2c(Cl)nc(-c3ccccn3)nc2s1.
What is the InChIKey of 4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate?
The InChIKey is MLMOXNJNOICGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN3S.C9H13NO2S/c1-2-8-7-9-11(14)16-12(17-13(9)18-8)10-5-3-4-6-15-10;1-3-6-5-7(8(10)13-6)9(11)12-4-2/h3-7H,2H2,1H3;5H,3-4,10H2,1-2H3.
What are the key properties of 4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate?
4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate has a molecular weight of 475.04 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-ethyl-2-pyridin-2-ylthieno[2,3-d]pyrimidine;ethyl 2-amino-5-ethylthiophene-3-carboxylate is sourced from PubChem (CID 159601133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).