4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine

C27H25N4S2+ — CID 2023986

IUPAC4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESc1ccc(C(c2ccccc2)[NH+]2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
InChIInChI=1S/C27H24N4S2/c1-3-8-20(9-4-1)25(21-10-5-2-6-11-21)30-13-15-31(16-14-30)26-24-22(23-12-7-17-32-23)18-33-27(24)29-19-28-26/h1-12,17-19,25H,13-16H2/p+1
InChIKeyZLVKLBXLQXNGLR-UHFFFAOYSA-O
MW469.66 g/mol
LogP4.91
Rot. Bonds5

About 4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine

4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine (PubChem CID 2023986) has the molecular formula C27H25N4S2+ and a molecular weight of 469.66 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
PubChem CID2023986
Molecular FormulaC27H25N4S2+
Molecular Weight469.66 g/mol
Exact Mass469.15
IUPAC Name4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESc1ccc(C(c2ccccc2)[NH+]2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
InChIInChI=1S/C27H24N4S2/c1-3-8-20(9-4-1)25(21-10-5-2-6-11-21)30-13-15-31(16-14-30)26-24-22(23-12-7-17-32-23)18-33-27(24)29-19-28-26/h1-12,17-19,25H,13-16H2/p+1
InChIKeyZLVKLBXLQXNGLR-UHFFFAOYSA-O
XLogP4.91
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.66
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine (CID 2023986) is 4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine is c1ccc(C(c2ccccc2)[NH+]2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The InChIKey is ZLVKLBXLQXNGLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H24N4S2/c1-3-8-20(9-4-1)25(21-10-5-2-6-11-21)30-13-15-31(16-14-30)26-24-22(23-12-7-17-32-23)18-33-27(24)29-19-28-26/h1-12,17-19,25H,13-16H2/p+1.
What are the key properties of 4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine has a molecular weight of 469.66 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-4-ium-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2023986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).