methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate

C25H26FIN4O3S2 — CID 163632463

About methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate

methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate (PubChem CID 163632463) has the molecular formula C25H26FIN4O3S2 and a molecular weight of 640.54 g/mol. Its IUPAC name is methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate
• PubChem CID: 163632463
• Molecular Formula: C25H26FIN4O3S2
• Molecular Weight: 640.54 g/mol
• Exact Mass: 640.05
• IUPAC Name: methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate
• SMILES: C=C(/C=C(F)/C(=C\C)NS(=O)c1ccsc1C(=O)OC)c1cn(C2CCCC2)c2ncc(I)c(N)c12
• InChI: InChI=1S/C25H26FIN4O3S2/c1-4-19(30-36(33)20-9-10-35-23(20)25(32)34-3)17(26)11-14(2)16-13-31(15-7-5-6-8-15)24-21(16)22(28)18(27)12-29-24/h4,9-13,15,30H,2,5-8H2,1,3H3,(H2,28,29)/b17-11+,19-4-
• InChIKey: HXICTOFNAROVGA-TUOIYRETSA-N
• XLogP: 6.27
• TPSA: 99.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.54
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate?

The IUPAC name of methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate (CID 163632463) is methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate.

What is the SMILES notation for methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate?

The canonical SMILES for methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate is C=C(/C=C(F)/C(=C\C)NS(=O)c1ccsc1C(=O)OC)c1cn(C2CCCC2)c2ncc(I)c(N)c12.

What is the InChIKey of methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate?

The InChIKey is HXICTOFNAROVGA-TUOIYRETSA-N. The full InChI is InChI=1S/C25H26FIN4O3S2/c1-4-19(30-36(33)20-9-10-35-23(20)25(32)34-3)17(26)11-14(2)16-13-31(15-7-5-6-8-15)24-21(16)22(28)18(27)12-29-24/h4,9-13,15,30H,2,5-8H2,1,3H3,(H2,28,29)/b17-11+,19-4-.

What are the key properties of methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate?

methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate has a molecular weight of 640.54 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[(2E,4E)-6-(4-amino-1-cyclopentyl-5-iodopyrrolo[2,3-b]pyridin-3-yl)-4-fluorohepta-2,4,6-trien-3-yl]sulfinamoylthiophene-2-carboxylate is sourced from PubChem (CID 163632463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).