[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate

C22H16O5S — CID 1324553

IUPAC[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)c4cccs4)ccc23)cc1
InChIInChI=1S/C22H16O5S/c1-13-18(26-22(24)19-4-3-11-28-19)10-9-16-17(12-20(23)27-21(13)16)14-5-7-15(25-2)8-6-14/h3-12H,1-2H3
InChIKeyLAPIFNRGJPLMSF-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.06
Rot. Bonds4

About [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate

[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate (PubChem CID 1324553) has the molecular formula C22H16O5S and a molecular weight of 392.43 g/mol. Its IUPAC name is [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate
PubChem CID1324553
Molecular FormulaC22H16O5S
Molecular Weight392.43 g/mol
Exact Mass392.07
IUPAC Name[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate
SMILESCOc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)c4cccs4)ccc23)cc1
InChIInChI=1S/C22H16O5S/c1-13-18(26-22(24)19-4-3-11-28-19)10-9-16-17(12-20(23)27-21(13)16)14-5-7-15(25-2)8-6-14/h3-12H,1-2H3
InChIKeyLAPIFNRGJPLMSF-UHFFFAOYSA-N
XLogP5.06
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate 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-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate?
The IUPAC name of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate (CID 1324553) is [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate.
What is the SMILES notation for [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate?
The canonical SMILES for [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate is COc1ccc(-c2cc(=O)oc3c(C)c(OC(=O)c4cccs4)ccc23)cc1.
What is the InChIKey of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate?
The InChIKey is LAPIFNRGJPLMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O5S/c1-13-18(26-22(24)19-4-3-11-28-19)10-9-16-17(12-20(23)27-21(13)16)14-5-7-15(25-2)8-6-14/h3-12H,1-2H3.
What are the key properties of [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate?
[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate has a molecular weight of 392.43 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl] thiophene-2-carboxylate is sourced from PubChem (CID 1324553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).