(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C26H19ClN2O4S — CID 2502871

About (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2502871) has the molecular formula C26H19ClN2O4S and a molecular weight of 490.97 g/mol. Its IUPAC name is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
• PubChem CID: 2502871
• Molecular Formula: C26H19ClN2O4S
• Molecular Weight: 490.97 g/mol
• Exact Mass: 490.08
• IUPAC Name: (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate
• SMILES: Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Oc3ccc4c5c(c(=O)oc4c3)CCC5)cc12
• InChI: InChI=1S/C26H19ClN2O4S/c1-14-20-12-23(34-24(20)29(28-14)13-15-5-2-3-8-21(15)27)26(31)32-16-9-10-18-17-6-4-7-19(17)25(30)33-22(18)11-16/h2-3,5,8-12H,4,6-7,13H2,1H3
• InChIKey: OLLNIWMGUJPUHP-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 74.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.97
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 2502871) is (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

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

The canonical SMILES for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(Cc2ccccc2Cl)c2sc(C(=O)Oc3ccc4c5c(c(=O)oc4c3)CCC5)cc12.

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

The InChIKey is OLLNIWMGUJPUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4S/c1-14-20-12-23(34-24(20)29(28-14)13-15-5-2-3-8-21(15)27)26(31)32-16-9-10-18-17-6-4-7-19(17)25(30)33-22(18)11-16/h2-3,5,8-12H,4,6-7,13H2,1H3.

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

(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 490.97 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl) 1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2502871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).