tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

C26H31N3O3S — CID 163844025

About tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate

tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (PubChem CID 163844025) has the molecular formula C26H31N3O3S and a molecular weight of 465.62 g/mol. Its IUPAC name is tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• PubChem CID: 163844025
• Molecular Formula: C26H31N3O3S
• Molecular Weight: 465.62 g/mol
• Exact Mass: 465.21
• IUPAC Name: tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCc2c(sc(NC(O)C(c3ccccc3)c3ccccc3)c2N)C1
• InChI: InChI=1S/C26H31N3O3S/c1-26(2,3)32-25(31)29-15-14-19-20(16-29)33-24(22(19)27)28-23(30)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,21,23,28,30H,14-16,27H2,1-3H3
• InChIKey: OONLISAZMODQPV-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 87.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate (CID 163844025) is tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is CC(C)(C)OC(=O)N1CCc2c(sc(NC(O)C(c3ccccc3)c3ccccc3)c2N)C1.

What is the InChIKey of tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

The InChIKey is OONLISAZMODQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3S/c1-26(2,3)32-25(31)29-15-14-19-20(16-29)33-24(22(19)27)28-23(30)21(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,21,23,28,30H,14-16,27H2,1-3H3.

What are the key properties of tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate?

tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate has a molecular weight of 465.62 g/mol, XLogP of 5.19, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-amino-2-[(1-hydroxy-2,2-diphenylethyl)amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate is sourced from PubChem (CID 163844025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).