2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

C23H30N4O2S2 — CID 10647570

IUPAC2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2C)CC1
InChIInChI=1S/C23H30N4O2S2/c1-16-17(2)31-21-20(16)22(28)25(3)23(24-21)30-15-7-10-26-11-13-27(14-12-26)18-8-5-6-9-19(18)29-4/h5-6,8-9H,7,10-15H2,1-4H3
InChIKeyILDZMVWPLWDXRZ-UHFFFAOYSA-N
MW458.65 g/mol
LogP3.92
Rot. Bonds7

About 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one

2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (PubChem CID 10647570) has the molecular formula C23H30N4O2S2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
PubChem CID10647570
Molecular FormulaC23H30N4O2S2
Molecular Weight458.65 g/mol
Exact Mass458.18
IUPAC Name2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2C)CC1
InChIInChI=1S/C23H30N4O2S2/c1-16-17(2)31-21-20(16)22(28)25(3)23(24-21)30-15-7-10-26-11-13-27(14-12-26)18-8-5-6-9-19(18)29-4/h5-6,8-9H,7,10-15H2,1-4H3
InChIKeyILDZMVWPLWDXRZ-UHFFFAOYSA-N
XLogP3.92
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one (CID 10647570) is 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is COc1ccccc1N1CCN(CCCSc2nc3sc(C)c(C)c3c(=O)n2C)CC1.
What is the InChIKey of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
The InChIKey is ILDZMVWPLWDXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2S2/c1-16-17(2)31-21-20(16)22(28)25(3)23(24-21)30-15-7-10-26-11-13-27(14-12-26)18-8-5-6-9-19(18)29-4/h5-6,8-9H,7,10-15H2,1-4H3.
What are the key properties of 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one?
2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one has a molecular weight of 458.65 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propylsulfanyl]-3,5,6-trimethylthieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 10647570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).