1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

C27H22ClN5O2S — CID 11840725

About 1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one

1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (PubChem CID 11840725) has the molecular formula C27H22ClN5O2S and a molecular weight of 516.03 g/mol. Its IUPAC name is 1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• PubChem CID: 11840725
• Molecular Formula: C27H22ClN5O2S
• Molecular Weight: 516.03 g/mol
• Exact Mass: 515.12
• IUPAC Name: 1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one
• SMILES: C=CCn1c(SCC(C)=O)nnc1-c1oc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2c1N
• InChI: InChI=1S/C27H22ClN5O2S/c1-3-13-33-25(31-32-27(33)36-15-16(2)34)24-23(29)22-20(17-7-5-4-6-8-17)14-21(30-26(22)35-24)18-9-11-19(28)12-10-18/h3-12,14H,1,13,15,29H2,2H3
• InChIKey: ORWSIIDNWZAWMI-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 99.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.03
LogP ≤ 5	6.52
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 1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The IUPAC name of 1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one (CID 11840725) is 1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one.

What is the SMILES notation for 1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The canonical SMILES for 1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is C=CCn1c(SCC(C)=O)nnc1-c1oc2nc(-c3ccc(Cl)cc3)cc(-c3ccccc3)c2c1N.

What is the InChIKey of 1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

The InChIKey is ORWSIIDNWZAWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN5O2S/c1-3-13-33-25(31-32-27(33)36-15-16(2)34)24-23(29)22-20(17-7-5-4-6-8-17)14-21(30-26(22)35-24)18-9-11-19(28)12-10-18/h3-12,14H,1,13,15,29H2,2H3.

What are the key properties of 1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one?

1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one has a molecular weight of 516.03 g/mol, XLogP of 6.52, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-amino-6-(4-chlorophenyl)-4-phenylfuro[2,3-b]pyridin-2-yl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]propan-2-one is sourced from PubChem (CID 11840725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).