tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate

C28H39N3O4S3Si — CID 169266082

About tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate

tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate (PubChem CID 169266082) has the molecular formula C28H39N3O4S3Si and a molecular weight of 605.92 g/mol. Its IUPAC name is tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate
• PubChem CID: 169266082
• Molecular Formula: C28H39N3O4S3Si
• Molecular Weight: 605.92 g/mol
• Exact Mass: 605.19
• IUPAC Name: tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate
• SMILES: C[C@@H](Cc1sc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)snc2c1C#C[Si](C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H39N3O4S3Si/c1-18(29-25(32)34-27(2,3)4)16-21-20(13-15-39(8,9)10)22-23(37-21)24(38-30-22)31(17-19-12-11-14-36-19)26(33)35-28(5,6)7/h11-12,14,18H,16-17H2,1-10H3,(H,29,32)/t18-/m0/s1
• InChIKey: DXGZXCHSXITPAL-SFHVURJKSA-N
• XLogP: 8.05
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.92
LogP ≤ 5	8.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate?

The IUPAC name of tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate (CID 169266082) is tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate.

What is the SMILES notation for tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate?

The canonical SMILES for tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate is C[C@@H](Cc1sc2c(N(Cc3cccs3)C(=O)OC(C)(C)C)snc2c1C#C[Si](C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate?

The InChIKey is DXGZXCHSXITPAL-SFHVURJKSA-N. The full InChI is InChI=1S/C28H39N3O4S3Si/c1-18(29-25(32)34-27(2,3)4)16-21-20(13-15-39(8,9)10)22-23(37-21)24(38-30-22)31(17-19-12-11-14-36-19)26(33)35-28(5,6)7/h11-12,14,18H,16-17H2,1-10H3,(H,29,32)/t18-/m0/s1.

What are the key properties of tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate?

tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate has a molecular weight of 605.92 g/mol, XLogP of 8.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-(2-trimethylsilylethynyl)thieno[3,2-c][1,2]thiazol-3-yl]-N-(thiophen-2-ylmethyl)carbamate is sourced from PubChem (CID 169266082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).