3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

C27H28N4O2S — CID 27007635

IUPAC3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CCC(=O)N4CCN(Cc5ccccc5)CC4)c(=O)c23)cc1
InChIInChI=1S/C27H28N4O2S/c1-20-7-9-22(10-8-20)23-18-34-26-25(23)27(33)31(19-28-26)12-11-24(32)30-15-13-29(14-16-30)17-21-5-3-2-4-6-21/h2-10,18-19H,11-17H2,1H3
InChIKeyVSRNLPSEGACXPB-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.17
Rot. Bonds6

About 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one

3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (PubChem CID 27007635) has the molecular formula C27H28N4O2S and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
PubChem CID27007635
Molecular FormulaC27H28N4O2S
Molecular Weight472.61 g/mol
Exact Mass472.19
IUPAC Name3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one
SMILESCc1ccc(-c2csc3ncn(CCC(=O)N4CCN(Cc5ccccc5)CC4)c(=O)c23)cc1
InChIInChI=1S/C27H28N4O2S/c1-20-7-9-22(10-8-20)23-18-34-26-25(23)27(33)31(19-28-26)12-11-24(32)30-15-13-29(14-16-30)17-21-5-3-2-4-6-21/h2-10,18-19H,11-17H2,1H3
InChIKeyVSRNLPSEGACXPB-UHFFFAOYSA-N
XLogP4.17
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one (CID 27007635) is 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is Cc1ccc(-c2csc3ncn(CCC(=O)N4CCN(Cc5ccccc5)CC4)c(=O)c23)cc1.
What is the InChIKey of 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
The InChIKey is VSRNLPSEGACXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O2S/c1-20-7-9-22(10-8-20)23-18-34-26-25(23)27(33)31(19-28-26)12-11-24(32)30-15-13-29(14-16-30)17-21-5-3-2-4-6-21/h2-10,18-19H,11-17H2,1H3.
What are the key properties of 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one?
3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one has a molecular weight of 472.61 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 27007635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).