tert-butyl (5S)-2-amino-3-cyano-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7S)-2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S)-2-methyl-4-oxopiperidine-1-carboxylate

C39H57N7O7S2 — CID 163969143

About tert-butyl (5S)-2-amino-3-cyano-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7S)-2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S)-2-methyl-4-oxopiperidine-1-carboxylate

tert-butyl (5S)-2-amino-3-cyano-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7S)-2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S)-2-methyl-4-oxopiperidine-1-carboxylate (PubChem CID 163969143) has the molecular formula C39H57N7O7S2 and a molecular weight of 800.06 g/mol. Its IUPAC name is tert-butyl (5S)-2-amino-3-cyano-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7S)-2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S)-2-methyl-4-oxopiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5S)-2-amino-3-cyano-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7S)-2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S)-2-methyl-4-oxopiperidine-1-carboxylate
• PubChem CID: 163969143
• Molecular Formula: C39H57N7O7S2
• Molecular Weight: 800.06 g/mol
• Exact Mass: 799.38
• IUPAC Name: tert-butyl (5S)-2-amino-3-cyano-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7S)-2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S)-2-methyl-4-oxopiperidine-1-carboxylate
• SMILES: C[C@H]1CC(=O)CCN1C(=O)OC(C)(C)C.C[C@H]1Cc2c(sc(N)c2C#N)CN1C(=O)OC(C)(C)C.C[C@H]1c2sc(N)c(C#N)c2CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/2C14H19N3O2S.C11H19NO3/c1-8-5-9-10(6-15)12(16)20-11(9)7-17(8)13(18)19-14(2,3)4;1-8-11-9(10(7-15)12(16)20-11)5-6-17(8)13(18)19-14(2,3)4;1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4/h8H,5,7,16H2,1-4H3;8H,5-6,16H2,1-4H3;8H,5-7H2,1-4H3/t3*8-/m000/s1
• InChIKey: SOLMDRRMOFCEIZ-BVYSQLATSA-N
• XLogP: 7.91
• TPSA: 205.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	800.06
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl (5S)-2-amino-3-cyano-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7S)-2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S)-2-methyl-4-oxopiperidine-1-carboxylate (CID 163969143) is tert-butyl (5S)-2-amino-3-cyano-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7S)-2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S)-2-methyl-4-oxopiperidine-1-carboxylate.

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

The canonical SMILES for tert-butyl (5S)-2-amino-3-cyano-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7S)-2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S)-2-methyl-4-oxopiperidine-1-carboxylate is C[C@H]1CC(=O)CCN1C(=O)OC(C)(C)C.C[C@H]1Cc2c(sc(N)c2C#N)CN1C(=O)OC(C)(C)C.C[C@H]1c2sc(N)c(C#N)c2CCN1C(=O)OC(C)(C)C.

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

The InChIKey is SOLMDRRMOFCEIZ-BVYSQLATSA-N. The full InChI is InChI=1S/2C14H19N3O2S.C11H19NO3/c1-8-5-9-10(6-15)12(16)20-11(9)7-17(8)13(18)19-14(2,3)4;1-8-11-9(10(7-15)12(16)20-11)5-6-17(8)13(18)19-14(2,3)4;1-8-7-9(13)5-6-12(8)10(14)15-11(2,3)4/h8H,5,7,16H2,1-4H3;8H,5-6,16H2,1-4H3;8H,5-7H2,1-4H3/t3*8-/m000/s1.

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

tert-butyl (5S)-2-amino-3-cyano-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7S)-2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S)-2-methyl-4-oxopiperidine-1-carboxylate has a molecular weight of 800.06 g/mol, XLogP of 7.91, 0 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5S)-2-amino-3-cyano-5-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (7S)-2-amino-3-cyano-7-methyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate;tert-butyl (2S)-2-methyl-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 163969143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).