[3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate

C21H25NO2S — CID 91070794

IUPAC[3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate
SMILESCCCCc1ccc(CN2CC3CC3(OC(=O)c3cccs3)C2)cc1
InChIInChI=1S/C21H25NO2S/c1-2-3-5-16-7-9-17(10-8-16)13-22-14-18-12-21(18,15-22)24-20(23)19-6-4-11-25-19/h4,6-11,18H,2-3,5,12-15H2,1H3
InChIKeyTZDMXZLNXMUDLK-UHFFFAOYSA-N
MW355.50 g/mol
LogP4.52
Rot. Bonds7

About [3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate

[3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate (PubChem CID 91070794) has the molecular formula C21H25NO2S and a molecular weight of 355.50 g/mol. Its IUPAC name is [3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate
PubChem CID91070794
Molecular FormulaC21H25NO2S
Molecular Weight355.50 g/mol
Exact Mass355.16
IUPAC Name[3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate
SMILESCCCCc1ccc(CN2CC3CC3(OC(=O)c3cccs3)C2)cc1
InChIInChI=1S/C21H25NO2S/c1-2-3-5-16-7-9-17(10-8-16)13-22-14-18-12-21(18,15-22)24-20(23)19-6-4-11-25-19/h4,6-11,18H,2-3,5,12-15H2,1H3
InChIKeyTZDMXZLNXMUDLK-UHFFFAOYSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate?
The IUPAC name of [3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate (CID 91070794) is [3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate.
What is the SMILES notation for [3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate?
The canonical SMILES for [3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate is CCCCc1ccc(CN2CC3CC3(OC(=O)c3cccs3)C2)cc1.
What is the InChIKey of [3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate?
The InChIKey is TZDMXZLNXMUDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2S/c1-2-3-5-16-7-9-17(10-8-16)13-22-14-18-12-21(18,15-22)24-20(23)19-6-4-11-25-19/h4,6-11,18H,2-3,5,12-15H2,1H3.
What are the key properties of [3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate?
[3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate has a molecular weight of 355.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-butylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-1-yl] thiophene-2-carboxylate is sourced from PubChem (CID 91070794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).