[2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C32H25ClN2O5S — CID 2476948

About [2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2476948) has the molecular formula C32H25ClN2O5S and a molecular weight of 585.08 g/mol. Its IUPAC name is [2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
• PubChem CID: 2476948
• Molecular Formula: C32H25ClN2O5S
• Molecular Weight: 585.08 g/mol
• Exact Mass: 584.12
• IUPAC Name: [2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
• SMILES: Cc1oc2cc(OC(=O)c3cc4c(C)nn(-c5ccccc5Cl)c4s3)ccc2c(=O)c1Oc1ccc(C(C)C)cc1
• InChI: InChI=1S/C32H25ClN2O5S/c1-17(2)20-9-11-21(12-10-20)39-30-19(4)38-27-15-22(13-14-23(27)29(30)36)40-32(37)28-16-24-18(3)34-35(31(24)41-28)26-8-6-5-7-25(26)33/h5-17H,1-4H3
• InChIKey: SRVPVLDCPRKNRI-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 83.56 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.08
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

The IUPAC name of [2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2476948) is [2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

What is the SMILES notation for [2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

The canonical SMILES for [2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1oc2cc(OC(=O)c3cc4c(C)nn(-c5ccccc5Cl)c4s3)ccc2c(=O)c1Oc1ccc(C(C)C)cc1.

What is the InChIKey of [2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

The InChIKey is SRVPVLDCPRKNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN2O5S/c1-17(2)20-9-11-21(12-10-20)39-30-19(4)38-27-15-22(13-14-23(27)29(30)36)40-32(37)28-16-24-18(3)34-35(31(24)41-28)26-8-6-5-7-25(26)33/h5-17H,1-4H3.

What are the key properties of [2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

[2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 585.08 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-oxo-3-(4-propan-2-ylphenoxy)chromen-7-yl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2476948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).