1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde

C19H19N3O2S — CID 142573829

IUPAC1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde
SMILESCc1ccc(-n2c(N3CCCC(C=O)C3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C19H19N3O2S/c1-13-4-6-15(7-5-13)22-18(24)17-16(8-10-25-17)20-19(22)21-9-2-3-14(11-21)12-23/h4-8,10,12,14H,2-3,9,11H2,1H3
InChIKeyQEMNHKSIVZPENX-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.17
Rot. Bonds3

About 1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde

1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde (PubChem CID 142573829) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde
PubChem CID142573829
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde
SMILESCc1ccc(-n2c(N3CCCC(C=O)C3)nc3ccsc3c2=O)cc1
InChIInChI=1S/C19H19N3O2S/c1-13-4-6-15(7-5-13)22-18(24)17-16(8-10-25-17)20-19(22)21-9-2-3-14(11-21)12-23/h4-8,10,12,14H,2-3,9,11H2,1H3
InChIKeyQEMNHKSIVZPENX-UHFFFAOYSA-N
XLogP3.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.17
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 1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde (CID 142573829) is 1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde is Cc1ccc(-n2c(N3CCCC(C=O)C3)nc3ccsc3c2=O)cc1.
What is the InChIKey of 1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde?
The InChIKey is QEMNHKSIVZPENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-13-4-6-15(7-5-13)22-18(24)17-16(8-10-25-17)20-19(22)21-9-2-3-14(11-21)12-23/h4-8,10,12,14H,2-3,9,11H2,1H3.
What are the key properties of 1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde?
1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde has a molecular weight of 353.45 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methylphenyl)-4-oxothieno[3,2-d]pyrimidin-2-yl]piperidine-3-carbaldehyde is sourced from PubChem (CID 142573829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).