4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde

C21H16N2O3S — CID 9311006

IUPAC4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Oc1nc(C)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C21H16N2O3S/c1-13-22-20(26-18-10-14(11-24)8-9-17(18)25-2)19-16(12-27-21(19)23-13)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyFXPDULCBNQIFOX-UHFFFAOYSA-N
MW376.44 g/mol
LogP5.28
Rot. Bonds5

About 4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde

4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde (PubChem CID 9311006) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde
PubChem CID9311006
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde
SMILESCOc1ccc(C=O)cc1Oc1nc(C)nc2scc(-c3ccccc3)c12
InChIInChI=1S/C21H16N2O3S/c1-13-22-20(26-18-10-14(11-24)8-9-17(18)25-2)19-16(12-27-21(19)23-13)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyFXPDULCBNQIFOX-UHFFFAOYSA-N
XLogP5.28
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.44
LogP ≤ 55.28
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-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde?
The IUPAC name of 4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde (CID 9311006) is 4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde.
What is the SMILES notation for 4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde?
The canonical SMILES for 4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde is COc1ccc(C=O)cc1Oc1nc(C)nc2scc(-c3ccccc3)c12.
What is the InChIKey of 4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde?
The InChIKey is FXPDULCBNQIFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-13-22-20(26-18-10-14(11-24)8-9-17(18)25-2)19-16(12-27-21(19)23-13)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde?
4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde has a molecular weight of 376.44 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde is sourced from PubChem (CID 9311006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).