[4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

C24H28N6O3S2 — CID 164627663

IUPAC[4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESC=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)CC1
InChIInChI=1S/C24H28N6O3S2/c1-3-35(32,33)30-14-12-28(13-15-30)22-20-16-21(34-23(20)26-17-25-22)18-4-6-19(7-5-18)24(31)29-10-8-27(2)9-11-29/h3-7,16-17H,1,8-15H2,2H3
InChIKeyCWFRJRKHVXJBTK-UHFFFAOYSA-N
MW512.66 g/mol
LogP2.34
Rot. Bonds5

About [4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone

[4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 164627663) has the molecular formula C24H28N6O3S2 and a molecular weight of 512.66 g/mol. Its IUPAC name is [4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID164627663
Molecular FormulaC24H28N6O3S2
Molecular Weight512.66 g/mol
Exact Mass512.17
IUPAC Name[4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESC=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)CC1
InChIInChI=1S/C24H28N6O3S2/c1-3-35(32,33)30-14-12-28(13-15-30)22-20-16-21(34-23(20)26-17-25-22)18-4-6-19(7-5-18)24(31)29-10-8-27(2)9-11-29/h3-7,16-17H,1,8-15H2,2H3
InChIKeyCWFRJRKHVXJBTK-UHFFFAOYSA-N
XLogP2.34
TPSA89.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone (CID 164627663) is [4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is C=CS(=O)(=O)N1CCN(c2ncnc3sc(-c4ccc(C(=O)N5CCN(C)CC5)cc4)cc23)CC1.
What is the InChIKey of [4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is CWFRJRKHVXJBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O3S2/c1-3-35(32,33)30-14-12-28(13-15-30)22-20-16-21(34-23(20)26-17-25-22)18-4-6-19(7-5-18)24(31)29-10-8-27(2)9-11-29/h3-7,16-17H,1,8-15H2,2H3.
What are the key properties of [4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone?
[4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 512.66 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-ethenylsulfonylpiperazin-1-yl)thieno[2,3-d]pyrimidin-6-yl]phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 164627663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).