4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde

C21H15ClN2O3S — CID 4737876

IUPAC4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1ncnc2sc(C)c(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C21H15ClN2O3S/c1-12-18(14-4-6-15(22)7-5-14)19-20(23-11-24-21(19)28-12)27-16-8-3-13(10-25)9-17(16)26-2/h3-11H,1-2H3
InChIKeyZGNVOLQLCVAPIU-UHFFFAOYSA-N
MW410.88 g/mol
LogP5.93
Rot. Bonds5

About 4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde

4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde (PubChem CID 4737876) has the molecular formula C21H15ClN2O3S and a molecular weight of 410.88 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde
PubChem CID4737876
Molecular FormulaC21H15ClN2O3S
Molecular Weight410.88 g/mol
Exact Mass410.05
IUPAC Name4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1ncnc2sc(C)c(-c3ccc(Cl)cc3)c12
InChIInChI=1S/C21H15ClN2O3S/c1-12-18(14-4-6-15(22)7-5-14)19-20(23-11-24-21(19)28-12)27-16-8-3-13(10-25)9-17(16)26-2/h3-11H,1-2H3
InChIKeyZGNVOLQLCVAPIU-UHFFFAOYSA-N
XLogP5.93
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.88
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde?
The IUPAC name of 4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde (CID 4737876) is 4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde?
The canonical SMILES for 4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde is COc1cc(C=O)ccc1Oc1ncnc2sc(C)c(-c3ccc(Cl)cc3)c12.
What is the InChIKey of 4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde?
The InChIKey is ZGNVOLQLCVAPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O3S/c1-12-18(14-4-6-15(22)7-5-14)19-20(23-11-24-21(19)28-12)27-16-8-3-13(10-25)9-17(16)26-2/h3-11H,1-2H3.
What are the key properties of 4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde?
4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde has a molecular weight of 410.88 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde is sourced from PubChem (CID 4737876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).