4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine

C23H21ClN4S — CID 16553301

IUPAC4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
SMILESClc1ccc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1
InChIInChI=1S/C23H21ClN4S/c24-19-8-6-18(7-9-19)20-15-29-23-21(20)22(25-16-26-23)28-12-10-27(11-13-28)14-17-4-2-1-3-5-17/h1-9,15-16H,10-14H2
InChIKeyNKVKYJXOIZZEDT-UHFFFAOYSA-N
MW420.97 g/mol
LogP5.33
Rot. Bonds4

About 4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine

4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine (PubChem CID 16553301) has the molecular formula C23H21ClN4S and a molecular weight of 420.97 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
PubChem CID16553301
Molecular FormulaC23H21ClN4S
Molecular Weight420.97 g/mol
Exact Mass420.12
IUPAC Name4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine
SMILESClc1ccc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1
InChIInChI=1S/C23H21ClN4S/c24-19-8-6-18(7-9-19)20-15-29-23-21(20)22(25-16-26-23)28-12-10-27(11-13-28)14-17-4-2-1-3-5-17/h1-9,15-16H,10-14H2
InChIKeyNKVKYJXOIZZEDT-UHFFFAOYSA-N
XLogP5.33
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.97
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine (CID 16553301) is 4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine is Clc1ccc(-c2csc3ncnc(N4CCN(Cc5ccccc5)CC4)c23)cc1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine?
The InChIKey is NKVKYJXOIZZEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4S/c24-19-8-6-18(7-9-19)20-15-29-23-21(20)22(25-16-26-23)28-12-10-27(11-13-28)14-17-4-2-1-3-5-17/h1-9,15-16H,10-14H2.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine?
4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine has a molecular weight of 420.97 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 16553301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).