2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone

C32H24BrN5O2S — CID 11840734

About 2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone

2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone (PubChem CID 11840734) has the molecular formula C32H24BrN5O2S and a molecular weight of 622.55 g/mol. Its IUPAC name is 2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone.

Molecular Properties

• Compound Name: 2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
• PubChem CID: 11840734
• Molecular Formula: C32H24BrN5O2S
• Molecular Weight: 622.55 g/mol
• Exact Mass: 621.08
• IUPAC Name: 2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone
• SMILES: C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1oc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N
• InChI: InChI=1S/C32H24BrN5O2S/c1-2-17-38-30(36-37-32(38)41-19-26(39)22-13-15-23(33)16-14-22)29-28(34)27-24(20-9-5-3-6-10-20)18-25(35-31(27)40-29)21-11-7-4-8-12-21/h2-16,18H,1,17,19,34H2
• InChIKey: LQVZREWLWROHJD-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 99.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.55
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?

The IUPAC name of 2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone (CID 11840734) is 2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone.

What is the SMILES notation for 2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?

The canonical SMILES for 2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone is C=CCn1c(SCC(=O)c2ccc(Br)cc2)nnc1-c1oc2nc(-c3ccccc3)cc(-c3ccccc3)c2c1N.

What is the InChIKey of 2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?

The InChIKey is LQVZREWLWROHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24BrN5O2S/c1-2-17-38-30(36-37-32(38)41-19-26(39)22-13-15-23(33)16-14-22)29-28(34)27-24(20-9-5-3-6-10-20)18-25(35-31(27)40-29)21-11-7-4-8-12-21/h2-16,18H,1,17,19,34H2.

What are the key properties of 2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone?

2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone has a molecular weight of 622.55 g/mol, XLogP of 7.93, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-amino-4,6-diphenylfuro[2,3-b]pyridin-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-bromophenyl)ethanone is sourced from PubChem (CID 11840734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).