7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one

C26H22N2O6S — CID 40928058

About 7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one

7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 40928058) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is 7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

• Compound Name: 7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one
• PubChem CID: 40928058
• Molecular Formula: C26H22N2O6S
• Molecular Weight: 490.54 g/mol
• Exact Mass: 490.12
• IUPAC Name: 7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one
• SMILES: COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COc2ccc3ccc(=O)oc3c2)cc1OC
• InChI: InChI=1S/C26H22N2O6S/c1-31-21-9-6-17(12-23(21)32-2)20-14-19(24-4-3-11-35-24)27-28(20)25(29)15-33-18-8-5-16-7-10-26(30)34-22(16)13-18/h3-13,20H,14-15H2,1-2H3/t20-/m0/s1
• InChIKey: BGAFGTBQIXDYNU-FQEVSTJZSA-N
• XLogP: 4.63
• TPSA: 90.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.54
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one?

The IUPAC name of 7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one (CID 40928058) is 7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one.

What is the SMILES notation for 7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one?

The canonical SMILES for 7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one is COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)COc2ccc3ccc(=O)oc3c2)cc1OC.

What is the InChIKey of 7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one?

The InChIKey is BGAFGTBQIXDYNU-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-31-21-9-6-17(12-23(21)32-2)20-14-19(24-4-3-11-35-24)27-28(20)25(29)15-33-18-8-5-16-7-10-26(30)34-22(16)13-18/h3-13,20H,14-15H2,1-2H3/t20-/m0/s1.

What are the key properties of 7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one?

7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 490.54 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[(3S)-3-(3,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 40928058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).