tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate

C31H36N4O6S — CID 168844359

About tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate

tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate (PubChem CID 168844359) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate
• PubChem CID: 168844359
• Molecular Formula: C31H36N4O6S
• Molecular Weight: 592.72 g/mol
• Exact Mass: 592.24
• IUPAC Name: tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate
• SMILES: Cc1ccnc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(O)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1
• InChI: InChI=1S/C31H36N4O6S/c1-16-7-9-33-24(21(16)25(36)20-15-34(11-12-40-20)29(39)41-30(2,3)4)18-8-10-32-19-13-17(42-26(18)19)14-35-27(37)22-23(28(35)38)31(22,5)6/h7-10,13,20,22-23,25,36H,11-12,14-15H2,1-6H3/t20-,22?,23?,25?/m0/s1
• InChIKey: FNLWPWOWUDOKOA-BFKTYHFVSA-N
• XLogP: 4.48
• TPSA: 122.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.72
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate (CID 168844359) is tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate is Cc1ccnc(-c2ccnc3cc(CN4C(=O)C5C(C4=O)C5(C)C)sc23)c1C(O)[C@@H]1CN(C(=O)OC(C)(C)C)CCO1.

What is the InChIKey of tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate?

The InChIKey is FNLWPWOWUDOKOA-BFKTYHFVSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-16-7-9-33-24(21(16)25(36)20-15-34(11-12-40-20)29(39)41-30(2,3)4)18-8-10-32-19-13-17(42-26(18)19)14-35-27(37)22-23(28(35)38)31(22,5)6/h7-10,13,20,22-23,25,36H,11-12,14-15H2,1-6H3/t20-,22?,23?,25?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate?

tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate has a molecular weight of 592.72 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[2-[(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)methyl]thieno[3,2-b]pyridin-7-yl]-4-methyl-3-pyridinyl]-hydroxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 168844359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).