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

C21H19ClN4S2 — CID 1299361

IUPAC4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESClc1ccc(CN2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
InChIInChI=1S/C21H19ClN4S2/c22-16-5-3-15(4-6-16)12-25-7-9-26(10-8-25)20-19-17(18-2-1-11-27-18)13-28-21(19)24-14-23-20/h1-6,11,13-14H,7-10,12H2
InChIKeyPAPIOPHQCDRZNX-UHFFFAOYSA-N
MW427.00 g/mol
LogP5.40
Rot. Bonds4

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

4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine (PubChem CID 1299361) has the molecular formula C21H19ClN4S2 and a molecular weight of 427.00 g/mol. Its IUPAC name is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine
PubChem CID1299361
Molecular FormulaC21H19ClN4S2
Molecular Weight427.00 g/mol
Exact Mass426.07
IUPAC Name4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine
SMILESClc1ccc(CN2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1
InChIInChI=1S/C21H19ClN4S2/c22-16-5-3-15(4-6-16)12-25-7-9-26(10-8-25)20-19-17(18-2-1-11-27-18)13-28-21(19)24-14-23-20/h1-6,11,13-14H,7-10,12H2
InChIKeyPAPIOPHQCDRZNX-UHFFFAOYSA-N
XLogP5.40
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.00
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine (CID 1299361) is 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine is Clc1ccc(CN2CCN(c3ncnc4scc(-c5cccs5)c34)CC2)cc1.
What is the InChIKey of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
The InChIKey is PAPIOPHQCDRZNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4S2/c22-16-5-3-15(4-6-16)12-25-7-9-26(10-8-25)20-19-17(18-2-1-11-27-18)13-28-21(19)24-14-23-20/h1-6,11,13-14H,7-10,12H2.
What are the key properties of 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine?
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine has a molecular weight of 427.00 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-5-thiophen-2-ylthieno[2,3-d]pyrimidine is sourced from PubChem (CID 1299361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).