tert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate

C25H28N2O2S — CID 123694900

IUPACtert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate
SMILESCC(N=C(c1ccccc1)c1ccccc1)C(NC(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C25H28N2O2S/c1-18(22(21-16-11-17-30-21)27-24(28)29-25(2,3)4)26-23(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-18,22H,1-4H3,(H,27,28)
InChIKeyOZBHGNFYVGCVRB-UHFFFAOYSA-N
MW420.58 g/mol
LogP6.24
Rot. Bonds6

About tert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate

tert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate (PubChem CID 123694900) has the molecular formula C25H28N2O2S and a molecular weight of 420.58 g/mol. Its IUPAC name is tert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate
PubChem CID123694900
Molecular FormulaC25H28N2O2S
Molecular Weight420.58 g/mol
Exact Mass420.19
IUPAC Nametert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate
SMILESCC(N=C(c1ccccc1)c1ccccc1)C(NC(=O)OC(C)(C)C)c1cccs1
InChIInChI=1S/C25H28N2O2S/c1-18(22(21-16-11-17-30-21)27-24(28)29-25(2,3)4)26-23(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-18,22H,1-4H3,(H,27,28)
InChIKeyOZBHGNFYVGCVRB-UHFFFAOYSA-N
XLogP6.24
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate (CID 123694900) is tert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate is CC(N=C(c1ccccc1)c1ccccc1)C(NC(=O)OC(C)(C)C)c1cccs1.
What is the InChIKey of tert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate?
The InChIKey is OZBHGNFYVGCVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S/c1-18(22(21-16-11-17-30-21)27-24(28)29-25(2,3)4)26-23(19-12-7-5-8-13-19)20-14-9-6-10-15-20/h5-18,22H,1-4H3,(H,27,28).
What are the key properties of tert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate?
tert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate has a molecular weight of 420.58 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(benzhydrylideneamino)-1-thiophen-2-ylpropyl]carbamate is sourced from PubChem (CID 123694900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).