tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate

C26H28N4O8S — CID 166068043

About tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate

tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate (PubChem CID 166068043) has the molecular formula C26H28N4O8S and a molecular weight of 556.60 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate
• PubChem CID: 166068043
• Molecular Formula: C26H28N4O8S
• Molecular Weight: 556.60 g/mol
• Exact Mass: 556.16
• IUPAC Name: tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1ccc(-c2c([N+](=O)[O-])sc([N+](=O)[O-])c2-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1
• InChI: InChI=1S/C26H28N4O8S/c1-25(2,3)37-23(31)27-17-11-7-15(8-12-17)19-20(22(30(35)36)39-21(19)29(33)34)16-9-13-18(14-10-16)28-24(32)38-26(4,5)6/h7-14H,1-6H3,(H,27,31)(H,28,32)
• InChIKey: BHFORCXECWQKRY-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 162.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.60
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate (CID 166068043) is tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2c([N+](=O)[O-])sc([N+](=O)[O-])c2-c2ccc(NC(=O)OC(C)(C)C)cc2)cc1.

What is the InChIKey of tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate?

The InChIKey is BHFORCXECWQKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O8S/c1-25(2,3)37-23(31)27-17-11-7-15(8-12-17)19-20(22(30(35)36)39-21(19)29(33)34)16-9-13-18(14-10-16)28-24(32)38-26(4,5)6/h7-14H,1-6H3,(H,27,31)(H,28,32).

What are the key properties of tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate?

tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate has a molecular weight of 556.60 g/mol, XLogP of 7.59, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2,5-dinitrothiophen-3-yl]phenyl]carbamate is sourced from PubChem (CID 166068043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).