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

C21H19ClN4O3S3 — CID 24982116

IUPAC4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(Cl)s5)CC4)c23)cc1
InChIInChI=1S/C21H19ClN4O3S3/c1-29-15-4-2-14(3-5-15)16-12-30-21-19(16)20(23-13-24-21)25-8-10-26(11-9-25)32(27,28)18-7-6-17(22)31-18/h2-7,12-13H,8-11H2,1H3
InChIKeyWRZMZVAIXOZXPO-UHFFFAOYSA-N
MW507.06 g/mol
LogP4.59
Rot. Bonds5

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

4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine (PubChem CID 24982116) has the molecular formula C21H19ClN4O3S3 and a molecular weight of 507.06 g/mol. Its IUPAC name is 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
PubChem CID24982116
Molecular FormulaC21H19ClN4O3S3
Molecular Weight507.06 g/mol
Exact Mass506.03
IUPAC Name4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine
SMILESCOc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(Cl)s5)CC4)c23)cc1
InChIInChI=1S/C21H19ClN4O3S3/c1-29-15-4-2-14(3-5-15)16-12-30-21-19(16)20(23-13-24-21)25-8-10-26(11-9-25)32(27,28)18-7-6-17(22)31-18/h2-7,12-13H,8-11H2,1H3
InChIKeyWRZMZVAIXOZXPO-UHFFFAOYSA-N
XLogP4.59
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.06
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine (CID 24982116) is 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine is COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(Cl)s5)CC4)c23)cc1.
What is the InChIKey of 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
The InChIKey is WRZMZVAIXOZXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O3S3/c1-29-15-4-2-14(3-5-15)16-12-30-21-19(16)20(23-13-24-21)25-8-10-26(11-9-25)32(27,28)18-7-6-17(22)31-18/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine?
4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine has a molecular weight of 507.06 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 24982116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).