2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide

C34H33N3O5S — CID 154925497

About 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide

2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide (PubChem CID 154925497) has the molecular formula C34H33N3O5S and a molecular weight of 595.72 g/mol. Its IUPAC name is 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide.

Molecular Properties

• Compound Name: 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
• PubChem CID: 154925497
• Molecular Formula: C34H33N3O5S
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.21
• IUPAC Name: 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide
• SMILES: COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)N[C@@H](CCSC)c2nc3ccccc3n2C)cc1
• InChI: InChI=1S/C34H33N3O5S/c1-19-16-27-31(20(2)17-29(39)41-27)33-30(19)23(32(42-33)21-10-12-22(40-4)13-11-21)18-28(38)35-25(14-15-43-5)34-36-24-8-6-7-9-26(24)37(34)3/h6-13,16-17,25H,14-15,18H2,1-5H3,(H,35,38)/t25-/m0/s1
• InChIKey: QIYHMJLMBMXIDV-VWLOTQADSA-N
• XLogP: 6.87
• TPSA: 99.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
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 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide?

The IUPAC name of 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide (CID 154925497) is 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide.

What is the SMILES notation for 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide?

The canonical SMILES for 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide is COc1ccc(-c2oc3c(c(C)cc4oc(=O)cc(C)c43)c2CC(=O)N[C@@H](CCSC)c2nc3ccccc3n2C)cc1.

What is the InChIKey of 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide?

The InChIKey is QIYHMJLMBMXIDV-VWLOTQADSA-N. The full InChI is InChI=1S/C34H33N3O5S/c1-19-16-27-31(20(2)17-29(39)41-27)33-30(19)23(32(42-33)21-10-12-22(40-4)13-11-21)18-28(38)35-25(14-15-43-5)34-36-24-8-6-7-9-26(24)37(34)3/h6-13,16-17,25H,14-15,18H2,1-5H3,(H,35,38)/t25-/m0/s1.

What are the key properties of 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide?

2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide has a molecular weight of 595.72 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-methoxyphenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-3-yl]-N-[(1S)-1-(1-methylbenzimidazol-2-yl)-3-methylsulfanylpropyl]acetamide is sourced from PubChem (CID 154925497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).