4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine

C19H17F3N4O2S2 — CID 164627389

IUPAC4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine
SMILESC=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4ccc(C(F)(F)F)cc4)cc23)CC1
InChIInChI=1S/C19H17F3N4O2S2/c1-2-30(27,28)26-9-7-25(8-10-26)17-15-11-16(29-18(15)24-12-23-17)13-3-5-14(6-4-13)19(20,21)22/h2-6,11-12H,1,7-10H2
InChIKeyGDDIFDOOCBKQNY-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.97
Rot. Bonds4

About 4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine

4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine (PubChem CID 164627389) has the molecular formula C19H17F3N4O2S2 and a molecular weight of 454.50 g/mol. Its IUPAC name is 4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine
PubChem CID164627389
Molecular FormulaC19H17F3N4O2S2
Molecular Weight454.50 g/mol
Exact Mass454.07
IUPAC Name4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine
SMILESC=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4ccc(C(F)(F)F)cc4)cc23)CC1
InChIInChI=1S/C19H17F3N4O2S2/c1-2-30(27,28)26-9-7-25(8-10-26)17-15-11-16(29-18(15)24-12-23-17)13-3-5-14(6-4-13)19(20,21)22/h2-6,11-12H,1,7-10H2
InChIKeyGDDIFDOOCBKQNY-UHFFFAOYSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine (CID 164627389) is 4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine is C=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4ccc(C(F)(F)F)cc4)cc23)CC1.
What is the InChIKey of 4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine?
The InChIKey is GDDIFDOOCBKQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O2S2/c1-2-30(27,28)26-9-7-25(8-10-26)17-15-11-16(29-18(15)24-12-23-17)13-3-5-14(6-4-13)19(20,21)22/h2-6,11-12H,1,7-10H2.
What are the key properties of 4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine?
4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine has a molecular weight of 454.50 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethenylsulfonylpiperazin-1-yl)-6-[4-(trifluoromethyl)phenyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 164627389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).