4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one

C23H16N2O3S — CID 3934783

IUPAC4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one
SMILESCc1ccc(-c2csc3ncnc(Oc4ccc5c(C)cc(=O)oc5c4)c23)cc1
InChIInChI=1S/C23H16N2O3S/c1-13-3-5-15(6-4-13)18-11-29-23-21(18)22(24-12-25-23)27-16-7-8-17-14(2)9-20(26)28-19(17)10-16/h3-12H,1-2H3
InChIKeyURKRINQXTDVLTB-UHFFFAOYSA-N
MW400.46 g/mol
LogP5.87
Rot. Bonds3

About 4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one

4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one (PubChem CID 3934783) has the molecular formula C23H16N2O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one.

Molecular Properties

Compound Name4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one
PubChem CID3934783
Molecular FormulaC23H16N2O3S
Molecular Weight400.46 g/mol
Exact Mass400.09
IUPAC Name4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one
SMILESCc1ccc(-c2csc3ncnc(Oc4ccc5c(C)cc(=O)oc5c4)c23)cc1
InChIInChI=1S/C23H16N2O3S/c1-13-3-5-15(6-4-13)18-11-29-23-21(18)22(24-12-25-23)27-16-7-8-17-14(2)9-20(26)28-19(17)10-16/h3-12H,1-2H3
InChIKeyURKRINQXTDVLTB-UHFFFAOYSA-N
XLogP5.87
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.46
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one?
The IUPAC name of 4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one (CID 3934783) is 4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one.
What is the SMILES notation for 4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one?
The canonical SMILES for 4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one is Cc1ccc(-c2csc3ncnc(Oc4ccc5c(C)cc(=O)oc5c4)c23)cc1.
What is the InChIKey of 4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one?
The InChIKey is URKRINQXTDVLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3S/c1-13-3-5-15(6-4-13)18-11-29-23-21(18)22(24-12-25-23)27-16-7-8-17-14(2)9-20(26)28-19(17)10-16/h3-12H,1-2H3.
What are the key properties of 4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one?
4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one has a molecular weight of 400.46 g/mol, XLogP of 5.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxychromen-2-one is sourced from PubChem (CID 3934783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).