7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one

C23H16N2O4S — CID 3788398

IUPAC7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one
SMILESCOc1ccc(-c2csc3ncnc(Oc4ccc5c(C)cc(=O)oc5c4)c23)cc1
InChIInChI=1S/C23H16N2O4S/c1-13-9-20(26)29-19-10-16(7-8-17(13)19)28-22-21-18(11-30-23(21)25-12-24-22)14-3-5-15(27-2)6-4-14/h3-12H,1-2H3
InChIKeyIXIXOJZELNGWEJ-UHFFFAOYSA-N
MW416.46 g/mol
LogP5.57
Rot. Bonds4

About 7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one

7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one (PubChem CID 3788398) has the molecular formula C23H16N2O4S and a molecular weight of 416.46 g/mol. Its IUPAC name is 7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one
PubChem CID3788398
Molecular FormulaC23H16N2O4S
Molecular Weight416.46 g/mol
Exact Mass416.08
IUPAC Name7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one
SMILESCOc1ccc(-c2csc3ncnc(Oc4ccc5c(C)cc(=O)oc5c4)c23)cc1
InChIInChI=1S/C23H16N2O4S/c1-13-9-20(26)29-19-10-16(7-8-17(13)19)28-22-21-18(11-30-23(21)25-12-24-22)14-3-5-15(27-2)6-4-14/h3-12H,1-2H3
InChIKeyIXIXOJZELNGWEJ-UHFFFAOYSA-N
XLogP5.57
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.46
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one?
The IUPAC name of 7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one (CID 3788398) is 7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one.
What is the SMILES notation for 7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one?
The canonical SMILES for 7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one is COc1ccc(-c2csc3ncnc(Oc4ccc5c(C)cc(=O)oc5c4)c23)cc1.
What is the InChIKey of 7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one?
The InChIKey is IXIXOJZELNGWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4S/c1-13-9-20(26)29-19-10-16(7-8-17(13)19)28-22-21-18(11-30-23(21)25-12-24-22)14-3-5-15(27-2)6-4-14/h3-12H,1-2H3.
What are the key properties of 7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one?
7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one has a molecular weight of 416.46 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]oxy-4-methylchromen-2-one is sourced from PubChem (CID 3788398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).