4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde

C22H20N4OS2 — CID 142678289

IUPAC4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nc(SCc3ccc4ccccc4c3)nc3ccsc23)CC1
InChIInChI=1S/C22H20N4OS2/c27-15-25-8-10-26(11-9-25)21-20-19(7-12-28-20)23-22(24-21)29-14-16-5-6-17-3-1-2-4-18(17)13-16/h1-7,12-13,15H,8-11,14H2
InChIKeyFDTMDZHUXVXWPS-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.42
Rot. Bonds5

About 4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 142678289) has the molecular formula C22H20N4OS2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID142678289
Molecular FormulaC22H20N4OS2
Molecular Weight420.56 g/mol
Exact Mass420.11
IUPAC Name4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nc(SCc3ccc4ccccc4c3)nc3ccsc23)CC1
InChIInChI=1S/C22H20N4OS2/c27-15-25-8-10-26(11-9-25)21-20-19(7-12-28-20)23-22(24-21)29-14-16-5-6-17-3-1-2-4-18(17)13-16/h1-7,12-13,15H,8-11,14H2
InChIKeyFDTMDZHUXVXWPS-UHFFFAOYSA-N
XLogP4.42
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 142678289) is 4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2nc(SCc3ccc4ccccc4c3)nc3ccsc23)CC1.
What is the InChIKey of 4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is FDTMDZHUXVXWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4OS2/c27-15-25-8-10-26(11-9-25)21-20-19(7-12-28-20)23-22(24-21)29-14-16-5-6-17-3-1-2-4-18(17)13-16/h1-7,12-13,15H,8-11,14H2.
What are the key properties of 4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 420.56 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(naphthalen-2-ylmethylsulfanyl)thieno[3,2-d]pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 142678289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).