Tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane

C₃₇H₆₄N₄O₇S₂Sn — CID 158891194

About Tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane

Tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane (PubChem CID 158891194) has the molecular formula C₃₇H₆₄N₄O₇S₂Sn and a molecular weight of 859.78 g/mol. Its IUPAC name is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane.

Molecular Properties

• Compound Name: Tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane
• PubChem CID: 158891194
• Molecular Formula: C₃₇H₆₄N₄O₇S₂Sn
• Molecular Weight: 859.78 g/mol
• Exact Mass: 860.32
• IUPAC Name: tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane
• SMILES: C.CC(C)(C)OC(=O)Nc1cscc1NC(=O)OC(C)(C)C.CCCC[Sn](CCCC)(CCCC)c1scc2c1[nH]c(=O)n2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O4S.C10H11N2O3S.3C4H9.CH4.Sn/c1-13(2,3)19-11(17)15-9-7-21-8-10(9)16-12(18)20-14(4,5)6;1-10(2,3)15-9(14)12-7-5-16-4-6(7)11-8(12)13;3*1-3-4-2;;/h7-8H,1-6H3,(H,15,17)(H,16,18);5H,1-3H3,(H,11,13);3*1,3-4H2,2H3;1H4
• InChIKey: JEGILPPUXFLNAQ-UHFFFAOYSA-N
• XLogP: 11.31
• TPSA: 140.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.78
LogP ≤ 5	11.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane?

The IUPAC name of Tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane (CID 158891194) is tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane.

What is the SMILES notation for Tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane?

The canonical SMILES for Tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane is C.CC(C)(C)OC(=O)Nc1cscc1NC(=O)OC(C)(C)C.CCCC[Sn](CCCC)(CCCC)c1scc2c1[nH]c(=O)n2C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane?

The InChIKey is JEGILPPUXFLNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S.C10H11N2O3S.3C4H9.CH4.Sn/c1-13(2,3)19-11(17)15-9-7-21-8-10(9)16-12(18)20-14(4,5)6;1-10(2,3)15-9(14)12-7-5-16-4-6(7)11-8(12)13;3*1-3-4-2;;/h7-8H,1-6H3,(H,15,17)(H,16,18);5H,1-3H3,(H,11,13);3*1,3-4H2,2H3;1H4;.

What are the key properties of Tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane?

Tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane has a molecular weight of 859.78 g/mol, XLogP of 11.31, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]thiophen-3-yl]carbamate;tert-butyl 2-oxo-6-tributylstannyl-1H-thieno[3,4-d]imidazole-3-carboxylate;methane is sourced from PubChem (CID 158891194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158891194 — identifiers, structure, computed properties (public domain)

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