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

C27H24N4S2 — CID 2023987

IUPAC4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESc1ccc(C(c2ccccc2)N2CCN(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
InChIKeyZLVKLBXLQXNGLR-UHFFFAOYSA-N
MW468.65 g/mol
LogP6.33
Rot. Bonds5

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

4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine (PubChem CID 2023987) has the molecular formula C27H24N4S2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
PubChem CID2023987
Molecular FormulaC27H24N4S2
Molecular Weight468.65 g/mol
Exact Mass468.14
IUPAC Name4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESc1ccc(C(c2ccccc2)N2CCN(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
InChIKeyZLVKLBXLQXNGLR-UHFFFAOYSA-N
XLogP6.33
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.65
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine (CID 2023987) is 4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine is c1ccc(C(c2ccccc2)N2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1.
What is the InChIKey of 4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The InChIKey is ZLVKLBXLQXNGLR-UHFFFAOYSA-N. 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.
What are the key properties of 4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine has a molecular weight of 468.65 g/mol, XLogP of 6.33, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzhydrylpiperazin-1-yl)-5-thiophen-2-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 2023987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).