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

C23H21ClN4OS — CID 2200567

IUPAC5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCOc1ccc(N2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2)cc1
InChIInChI=1S/C23H21ClN4OS/c1-29-19-8-6-18(7-9-19)27-10-12-28(13-11-27)22-21-20(14-30-23(21)26-15-25-22)16-2-4-17(24)5-3-16/h2-9,14-15H,10-13H2,1H3
InChIKeyWIGBDAMYQJPYPA-UHFFFAOYSA-N
MW436.97 g/mol
LogP5.35
Rot. Bonds4

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

5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 2200567) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID2200567
Molecular FormulaC23H21ClN4OS
Molecular Weight436.97 g/mol
Exact Mass436.11
IUPAC Name5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
SMILESCOc1ccc(N2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2)cc1
InChIInChI=1S/C23H21ClN4OS/c1-29-19-8-6-18(7-9-19)27-10-12-28(13-11-27)22-21-20(14-30-23(21)26-15-25-22)16-2-4-17(24)5-3-16/h2-9,14-15H,10-13H2,1H3
InChIKeyWIGBDAMYQJPYPA-UHFFFAOYSA-N
XLogP5.35
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine (CID 2200567) is 5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is COc1ccc(N2CCN(c3ncnc4scc(-c5ccc(Cl)cc5)c34)CC2)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is WIGBDAMYQJPYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c1-29-19-8-6-18(7-9-19)27-10-12-28(13-11-27)22-21-20(14-30-23(21)26-15-25-22)16-2-4-17(24)5-3-16/h2-9,14-15H,10-13H2,1H3.
What are the key properties of 5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine?
5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 436.97 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2200567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).