4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine

C14H14Cl2N4S — CID 62129002

IUPAC4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1nn(Cc2nc(Cl)c3c(C)c(C)sc3n2)c(C)c1Cl
InChIInChI=1S/C14H14Cl2N4S/c1-6-9(4)21-14-11(6)13(16)17-10(18-14)5-20-8(3)12(15)7(2)19-20/h5H2,1-4H3
InChIKeyLPSKJHPGYRVMKY-UHFFFAOYSA-N
MW341.27 g/mol
LogP4.48
Rot. Bonds2

About 4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine

4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine (PubChem CID 62129002) has the molecular formula C14H14Cl2N4S and a molecular weight of 341.27 g/mol. Its IUPAC name is 4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine
PubChem CID62129002
Molecular FormulaC14H14Cl2N4S
Molecular Weight341.27 g/mol
Exact Mass340.03
IUPAC Name4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine
SMILESCc1nn(Cc2nc(Cl)c3c(C)c(C)sc3n2)c(C)c1Cl
InChIInChI=1S/C14H14Cl2N4S/c1-6-9(4)21-14-11(6)13(16)17-10(18-14)5-20-8(3)12(15)7(2)19-20/h5H2,1-4H3
InChIKeyLPSKJHPGYRVMKY-UHFFFAOYSA-N
XLogP4.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine (CID 62129002) is 4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine is Cc1nn(Cc2nc(Cl)c3c(C)c(C)sc3n2)c(C)c1Cl.
What is the InChIKey of 4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
The InChIKey is LPSKJHPGYRVMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2N4S/c1-6-9(4)21-14-11(6)13(16)17-10(18-14)5-20-8(3)12(15)7(2)19-20/h5H2,1-4H3.
What are the key properties of 4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine?
4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine has a molecular weight of 341.27 g/mol, XLogP of 4.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 62129002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).