4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine

C16H13F3N4O2S2 — CID 2550943

IUPAC4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C16H13F3N4O2S2/c17-11-1-2-12(14(19)13(11)18)27(24,25)23-6-4-22(5-7-23)15-10-3-8-26-16(10)21-9-20-15/h1-3,8-9H,4-7H2
InChIKeyBIHSUNPJWQSVSF-UHFFFAOYSA-N
MW414.43 g/mol
LogP2.62
Rot. Bonds3

About 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine

4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 2550943) has the molecular formula C16H13F3N4O2S2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID2550943
Molecular FormulaC16H13F3N4O2S2
Molecular Weight414.43 g/mol
Exact Mass414.04
IUPAC Name4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESO=S(=O)(c1ccc(F)c(F)c1F)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C16H13F3N4O2S2/c17-11-1-2-12(14(19)13(11)18)27(24,25)23-6-4-22(5-7-23)15-10-3-8-26-16(10)21-9-20-15/h1-3,8-9H,4-7H2
InChIKeyBIHSUNPJWQSVSF-UHFFFAOYSA-N
XLogP2.62
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine (CID 2550943) is 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine is O=S(=O)(c1ccc(F)c(F)c1F)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is BIHSUNPJWQSVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2S2/c17-11-1-2-12(14(19)13(11)18)27(24,25)23-6-4-22(5-7-23)15-10-3-8-26-16(10)21-9-20-15/h1-3,8-9H,4-7H2.
What are the key properties of 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine?
4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 414.43 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2550943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).