tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H34N2O3S2 — CID 162669138

About tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 162669138) has the molecular formula C25H34N2O3S2 and a molecular weight of 474.69 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 162669138
• Molecular Formula: C25H34N2O3S2
• Molecular Weight: 474.69 g/mol
• Exact Mass: 474.20
• IUPAC Name: tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CC1CCCc2sc(NC(=S)Nc3ccc(OC(C)(C)C)cc3)c(C(=O)OC(C)(C)C)c21
• InChI: InChI=1S/C25H34N2O3S2/c1-15-9-8-10-18-19(15)20(22(28)30-25(5,6)7)21(32-18)27-23(31)26-16-11-13-17(14-12-16)29-24(2,3)4/h11-15H,8-10H2,1-7H3,(H2,26,27,31)
• InChIKey: UOJXFNVETGGXPW-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 59.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.69
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 162669138) is tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCCc2sc(NC(=S)Nc3ccc(OC(C)(C)C)cc3)c(C(=O)OC(C)(C)C)c21.

What is the InChIKey of tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is UOJXFNVETGGXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O3S2/c1-15-9-8-10-18-19(15)20(22(28)30-25(5,6)7)21(32-18)27-23(31)26-16-11-13-17(14-12-16)29-24(2,3)4/h11-15H,8-10H2,1-7H3,(H2,26,27,31).

What are the key properties of tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 474.69 g/mol, XLogP of 7.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-methyl-2-[[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 162669138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).