6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride

C15H16ClF3N6S2 — CID 51001297

IUPAC6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride
SMILESCCc1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1.Cl
InChIInChI=1S/C15H15F3N6S2.ClH/c1-2-9-7-10-11(19-8-20-12(10)25-9)23-3-5-24(6-4-23)14-22-21-13(26-14)15(16,17)18;/h7-8H,2-6H2,1H3;1H
InChIKeyJUXNXHMQBBRRKC-UHFFFAOYSA-N
MW436.92 g/mol
LogP3.87
Rot. Bonds3

About 6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride

6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride (PubChem CID 51001297) has the molecular formula C15H16ClF3N6S2 and a molecular weight of 436.92 g/mol. Its IUPAC name is 6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride
PubChem CID51001297
Molecular FormulaC15H16ClF3N6S2
Molecular Weight436.92 g/mol
Exact Mass436.05
IUPAC Name6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride
SMILESCCc1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1.Cl
InChIInChI=1S/C15H15F3N6S2.ClH/c1-2-9-7-10-11(19-8-20-12(10)25-9)23-3-5-24(6-4-23)14-22-21-13(26-14)15(16,17)18;/h7-8H,2-6H2,1H3;1H
InChIKeyJUXNXHMQBBRRKC-UHFFFAOYSA-N
XLogP3.87
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.92
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride?
The IUPAC name of 6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride (CID 51001297) is 6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride.
What is the SMILES notation for 6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride?
The canonical SMILES for 6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride is CCc1cc2c(N3CCN(c4nnc(C(F)(F)F)s4)CC3)ncnc2s1.Cl.
What is the InChIKey of 6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride?
The InChIKey is JUXNXHMQBBRRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6S2.ClH/c1-2-9-7-10-11(19-8-20-12(10)25-9)23-3-5-24(6-4-23)14-22-21-13(26-14)15(16,17)18;/h7-8H,2-6H2,1H3;1H.
What are the key properties of 6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride?
6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride has a molecular weight of 436.92 g/mol, XLogP of 3.87, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidine;hydrochloride is sourced from PubChem (CID 51001297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).