5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol

C27H28N4OS — CID 18383017

About 5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol

5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol (PubChem CID 18383017) has the molecular formula C27H28N4OS and a molecular weight of 456.62 g/mol. Its IUPAC name is 5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol.

Molecular Properties

• Compound Name: 5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol
• PubChem CID: 18383017
• Molecular Formula: C27H28N4OS
• Molecular Weight: 456.62 g/mol
• Exact Mass: 456.20
• IUPAC Name: 5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol
• SMILES: OCCCCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1
• InChI: InChI=1S/C27H28N4OS/c32-15-3-1-2-12-28-18-19-4-6-20(7-5-19)26-17-25-27(33-26)24(11-14-30-25)31-22-8-9-23-21(16-22)10-13-29-23/h4-11,13-14,16-17,28-29,32H,1-3,12,15,18H2,(H,30,31)
• InChIKey: YWYWQWJXJVHOSV-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 72.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.62
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol?

The IUPAC name of 5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol (CID 18383017) is 5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol.

What is the SMILES notation for 5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol?

The canonical SMILES for 5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol is OCCCCCNCc1ccc(-c2cc3nccc(Nc4ccc5[nH]ccc5c4)c3s2)cc1.

What is the InChIKey of 5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol?

The InChIKey is YWYWQWJXJVHOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4OS/c32-15-3-1-2-12-28-18-19-4-6-20(7-5-19)26-17-25-27(33-26)24(11-14-30-25)31-22-8-9-23-21(16-22)10-13-29-23/h4-11,13-14,16-17,28-29,32H,1-3,12,15,18H2,(H,30,31).

What are the key properties of 5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol?

5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol has a molecular weight of 456.62 g/mol, XLogP of 6.44, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[4-[7-(1H-indol-5-ylamino)thieno[3,2-b]pyridin-2-yl]phenyl]methylamino]pentan-1-ol is sourced from PubChem (CID 18383017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).