4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride

C18H17ClN4S3 — CID 118721288

IUPAC4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride
SMILESCl.c1csc(-c2nc(N3CCNCC3)c3c(-c4cccs4)csc3n2)c1
InChIInChI=1S/C18H16N4S3.ClH/c1-3-13(23-9-1)12-11-25-18-15(12)17(22-7-5-19-6-8-22)20-16(21-18)14-4-2-10-24-14;/h1-4,9-11,19H,5-8H2;1H
InChIKeyHFJLFYNATMPMFX-UHFFFAOYSA-N
MW421.02 g/mol
LogP4.98
Rot. Bonds3

About 4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride

4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride (PubChem CID 118721288) has the molecular formula C18H17ClN4S3 and a molecular weight of 421.02 g/mol. Its IUPAC name is 4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride.

Molecular Properties

Compound Name4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride
PubChem CID118721288
Molecular FormulaC18H17ClN4S3
Molecular Weight421.02 g/mol
Exact Mass420.03
IUPAC Name4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride
SMILESCl.c1csc(-c2nc(N3CCNCC3)c3c(-c4cccs4)csc3n2)c1
InChIInChI=1S/C18H16N4S3.ClH/c1-3-13(23-9-1)12-11-25-18-15(12)17(22-7-5-19-6-8-22)20-16(21-18)14-4-2-10-24-14;/h1-4,9-11,19H,5-8H2;1H
InChIKeyHFJLFYNATMPMFX-UHFFFAOYSA-N
XLogP4.98
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.02
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride?
The IUPAC name of 4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride (CID 118721288) is 4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride.
What is the SMILES notation for 4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride?
The canonical SMILES for 4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride is Cl.c1csc(-c2nc(N3CCNCC3)c3c(-c4cccs4)csc3n2)c1.
What is the InChIKey of 4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride?
The InChIKey is HFJLFYNATMPMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4S3.ClH/c1-3-13(23-9-1)12-11-25-18-15(12)17(22-7-5-19-6-8-22)20-16(21-18)14-4-2-10-24-14;/h1-4,9-11,19H,5-8H2;1H.
What are the key properties of 4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride?
4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride has a molecular weight of 421.02 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperazin-1-yl-2,5-dithiophen-2-ylthieno[2,3-d]pyrimidine;hydrochloride is sourced from PubChem (CID 118721288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).