N-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine

C16H17NOS — CID 134976405

IUPACN-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine
SMILESCC(C)(C)/N=C1\OC(c2cccs2)c2ccccc21
InChIInChI=1S/C16H17NOS/c1-16(2,3)17-15-12-8-5-4-7-11(12)14(18-15)13-9-6-10-19-13/h4-10,14H,1-3H3/b17-15-
InChIKeyNTXHUKQYANBLBL-ICFOKQHNSA-N
MW271.38 g/mol
LogP4.41
Rot. Bonds1

About N-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine

N-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine (PubChem CID 134976405) has the molecular formula C16H17NOS and a molecular weight of 271.38 g/mol. Its IUPAC name is N-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine.

Molecular Properties

Compound NameN-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine
PubChem CID134976405
Molecular FormulaC16H17NOS
Molecular Weight271.38 g/mol
Exact Mass271.10
IUPAC NameN-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine
SMILESCC(C)(C)/N=C1\OC(c2cccs2)c2ccccc21
InChIInChI=1S/C16H17NOS/c1-16(2,3)17-15-12-8-5-4-7-11(12)14(18-15)13-9-6-10-19-13/h4-10,14H,1-3H3/b17-15-
InChIKeyNTXHUKQYANBLBL-ICFOKQHNSA-N
XLogP4.41
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine?
The IUPAC name of N-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine (CID 134976405) is N-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine.
What is the SMILES notation for N-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine?
The canonical SMILES for N-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine is CC(C)(C)/N=C1\OC(c2cccs2)c2ccccc21.
What is the InChIKey of N-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine?
The InChIKey is NTXHUKQYANBLBL-ICFOKQHNSA-N. The full InChI is InChI=1S/C16H17NOS/c1-16(2,3)17-15-12-8-5-4-7-11(12)14(18-15)13-9-6-10-19-13/h4-10,14H,1-3H3/b17-15-.
What are the key properties of N-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine?
N-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine has a molecular weight of 271.38 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-thiophen-2-yl-3H-2-benzofuran-1-imine is sourced from PubChem (CID 134976405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).