2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol

C30H36N4O3S — CID 146339376

About 2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol

2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol (PubChem CID 146339376) has the molecular formula C30H36N4O3S and a molecular weight of 532.71 g/mol. Its IUPAC name is 2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol.

Molecular Properties

• Compound Name: 2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol
• PubChem CID: 146339376
• Molecular Formula: C30H36N4O3S
• Molecular Weight: 532.71 g/mol
• Exact Mass: 532.25
• IUPAC Name: 2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol
• SMILES: Cc1c(Nc2csc3cc(CNCCO)cnc23)cccc1-c1cccc(OCCCN2CCOCC2)c1
• InChI: InChI=1S/C30H36N4O3S/c1-22-26(24-5-2-6-25(18-24)37-14-4-10-34-11-15-36-16-12-34)7-3-8-27(22)33-28-21-38-29-17-23(19-31-9-13-35)20-32-30(28)29/h2-3,5-8,17-18,20-21,31,33,35H,4,9-16,19H2,1H3
• InChIKey: GDEPMJNMRCOHSI-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 78.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.71
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol?

The IUPAC name of 2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol (CID 146339376) is 2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol.

What is the SMILES notation for 2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol?

The canonical SMILES for 2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol is Cc1c(Nc2csc3cc(CNCCO)cnc23)cccc1-c1cccc(OCCCN2CCOCC2)c1.

What is the InChIKey of 2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol?

The InChIKey is GDEPMJNMRCOHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O3S/c1-22-26(24-5-2-6-25(18-24)37-14-4-10-34-11-15-36-16-12-34)7-3-8-27(22)33-28-21-38-29-17-23(19-31-9-13-35)20-32-30(28)29/h2-3,5-8,17-18,20-21,31,33,35H,4,9-16,19H2,1H3.

What are the key properties of 2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol?

2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol has a molecular weight of 532.71 g/mol, XLogP of 5.20, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-methyl-3-[3-(3-morpholin-4-ylpropoxy)phenyl]anilino]thieno[3,2-b]pyridin-6-yl]methylamino]ethanol is sourced from PubChem (CID 146339376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).