3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde

C21H16N2O3S — CID 4739453

IUPAC3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1ncnc2sc(C)c(-c3ccccc3)c12
InChIInChI=1S/C21H16N2O3S/c1-13-18(15-6-4-3-5-7-15)19-20(22-12-23-21(19)27-13)26-16-9-8-14(11-24)10-17(16)25-2/h3-12H,1-2H3
InChIKeyYGUVPSPATQEACX-UHFFFAOYSA-N
MW376.44 g/mol
LogP5.28
Rot. Bonds5

About 3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde

3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde (PubChem CID 4739453) has the molecular formula C21H16N2O3S and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde.

Molecular Properties

Compound Name3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde
PubChem CID4739453
Molecular FormulaC21H16N2O3S
Molecular Weight376.44 g/mol
Exact Mass376.09
IUPAC Name3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde
SMILESCOc1cc(C=O)ccc1Oc1ncnc2sc(C)c(-c3ccccc3)c12
InChIInChI=1S/C21H16N2O3S/c1-13-18(15-6-4-3-5-7-15)19-20(22-12-23-21(19)27-13)26-16-9-8-14(11-24)10-17(16)25-2/h3-12H,1-2H3
InChIKeyYGUVPSPATQEACX-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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Related Compounds

4-[5-(4-chlorophenyl)-6-methylthieno[2,3-d]pyrimidin-4-yl]oxy-3-methoxybenzaldehyde
CID 4737876
methyl 4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzoate
CID 1186201
3-[2-hydroxy-3-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]propyl]-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-one
CID 24562581
4-methoxy-3-(2-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde
CID 9311006
5-(4-fluorophenyl)-6-methyl-4-(4-phenylmethoxyphenoxy)thieno[2,3-d]pyrimidine
CID 2132427
(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)hydrazine
CID 735300
4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
CID 60884383
N-(4-methoxyphenyl)-6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-amine;hydrochloride
CID 18593654
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde
CID 4737873
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-(2-ethoxy-4-formylphenoxy)-3-methoxybenzaldehyde
CID 174408807

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde?
The IUPAC name of 3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde (CID 4739453) is 3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde.
What is the SMILES notation for 3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde?
The canonical SMILES for 3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde is COc1cc(C=O)ccc1Oc1ncnc2sc(C)c(-c3ccccc3)c12.
What is the InChIKey of 3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde?
The InChIKey is YGUVPSPATQEACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3S/c1-13-18(15-6-4-3-5-7-15)19-20(22-12-23-21(19)27-13)26-16-9-8-14(11-24)10-17(16)25-2/h3-12H,1-2H3.
What are the key properties of 3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde?
3-methoxy-4-(6-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 3-methoxy-4-(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)oxybenzaldehyde is sourced from PubChem (CID 4739453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).