1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone

C25H24N4O4S2 — CID 24981097

IUPAC1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCOc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C(C)=O)cc5)CC4)c23)cc1
InChIInChI=1S/C25H24N4O4S2/c1-17(30)18-5-9-21(10-6-18)35(31,32)29-13-11-28(12-14-29)24-23-22(15-34-25(23)27-16-26-24)19-3-7-20(33-2)8-4-19/h3-10,15-16H,11-14H2,1-2H3
InChIKeyADRHTDBQJUKYEJ-UHFFFAOYSA-N
MW508.63 g/mol
LogP4.08
Rot. Bonds6

About 1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone (PubChem CID 24981097) has the molecular formula C25H24N4O4S2 and a molecular weight of 508.63 g/mol. Its IUPAC name is 1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone
PubChem CID24981097
Molecular FormulaC25H24N4O4S2
Molecular Weight508.63 g/mol
Exact Mass508.12
IUPAC Name1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone
SMILESCOc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C(C)=O)cc5)CC4)c23)cc1
InChIInChI=1S/C25H24N4O4S2/c1-17(30)18-5-9-21(10-6-18)35(31,32)29-13-11-28(12-14-29)24-23-22(15-34-25(23)27-16-26-24)19-3-7-20(33-2)8-4-19/h3-10,15-16H,11-14H2,1-2H3
InChIKeyADRHTDBQJUKYEJ-UHFFFAOYSA-N
XLogP4.08
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.63
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone (CID 24981097) is 1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone is COc1ccc(-c2csc3ncnc(N4CCN(S(=O)(=O)c5ccc(C(C)=O)cc5)CC4)c23)cc1.
What is the InChIKey of 1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is ADRHTDBQJUKYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S2/c1-17(30)18-5-9-21(10-6-18)35(31,32)29-13-11-28(12-14-29)24-23-22(15-34-25(23)27-16-26-24)19-3-7-20(33-2)8-4-19/h3-10,15-16H,11-14H2,1-2H3.
What are the key properties of 1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 508.63 g/mol, XLogP of 4.08, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 24981097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).