tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate

C38H52N4O6SSi — CID 171575132

About tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 171575132) has the molecular formula C38H52N4O6SSi and a molecular weight of 721.01 g/mol. Its IUPAC name is tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 171575132
• Molecular Formula: C38H52N4O6SSi
• Molecular Weight: 721.01 g/mol
• Exact Mass: 720.34
• IUPAC Name: tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](N2CCOc3cc(C#N)cc(-c4ccnc5cc(CO[Si](C)(C)C(C)(C)C)sc45)c32)C[C@@H]1COC1CCCCO1
• InChI: InChI=1S/C38H52N4O6SSi/c1-37(2,3)48-36(43)42-22-26(19-27(42)23-46-33-11-9-10-15-45-33)41-14-16-44-32-18-25(21-39)17-30(34(32)41)29-12-13-40-31-20-28(49-35(29)31)24-47-50(7,8)38(4,5)6/h12-13,17-18,20,26-27,33H,9-11,14-16,19,22-24H2,1-8H3/t26-,27+,33?/m0/s1
• InChIKey: WYMCHYVOHXQZHO-PGPVDPFKSA-N
• XLogP: 8.48
• TPSA: 106.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.01
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate (CID 171575132) is tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N2CCOc3cc(C#N)cc(-c4ccnc5cc(CO[Si](C)(C)C(C)(C)C)sc45)c32)C[C@@H]1COC1CCCCO1.

What is the InChIKey of tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is WYMCHYVOHXQZHO-PGPVDPFKSA-N. The full InChI is InChI=1S/C38H52N4O6SSi/c1-37(2,3)48-36(43)42-22-26(19-27(42)23-46-33-11-9-10-15-45-33)41-14-16-44-32-18-25(21-39)17-30(34(32)41)29-12-13-40-31-20-28(49-35(29)31)24-47-50(7,8)38(4,5)6/h12-13,17-18,20,26-27,33H,9-11,14-16,19,22-24H2,1-8H3/t26-,27+,33?/m0/s1.

What are the key properties of tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 721.01 g/mol, XLogP of 8.48, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4S)-4-[5-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]thieno[3,2-b]pyridin-7-yl]-7-cyano-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(oxan-2-yloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 171575132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).