(3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C27H17FN2O4S — CID 3648430

About (3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

(3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 3648430) has the molecular formula C27H17FN2O4S and a molecular weight of 484.51 g/mol. Its IUPAC name is (3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

• Compound Name: (3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
• PubChem CID: 3648430
• Molecular Formula: C27H17FN2O4S
• Molecular Weight: 484.51 g/mol
• Exact Mass: 484.09
• IUPAC Name: (3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
• SMILES: Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCc3cc(=O)oc4ccc5ccccc5c34)cc12
• InChI: InChI=1S/C27H17FN2O4S/c1-15-21-13-23(35-26(21)30(29-15)19-9-7-18(28)8-10-19)27(32)33-14-17-12-24(31)34-22-11-6-16-4-2-3-5-20(16)25(17)22/h2-13H,14H2,1H3
• InChIKey: INWKBCSGQSZKNC-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 74.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

The IUPAC name of (3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 3648430) is (3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

What is the SMILES notation for (3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

The canonical SMILES for (3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(F)cc2)c2sc(C(=O)OCc3cc(=O)oc4ccc5ccccc5c34)cc12.

What is the InChIKey of (3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

The InChIKey is INWKBCSGQSZKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17FN2O4S/c1-15-21-13-23(35-26(21)30(29-15)19-9-7-18(28)8-10-19)27(32)33-14-17-12-24(31)34-22-11-6-16-4-2-3-5-20(16)25(17)22/h2-13H,14H2,1H3.

What are the key properties of (3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?

(3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 484.51 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3-oxobenzo[f]chromen-1-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 3648430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).