thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate

C15H17NO2S — CID 104503252

IUPACthiophen-2-ylmethyl 3-(4-aminophenyl)butanoate
SMILESCC(CC(=O)OCc1cccs1)c1ccc(N)cc1
InChIInChI=1S/C15H17NO2S/c1-11(12-4-6-13(16)7-5-12)9-15(17)18-10-14-3-2-8-19-14/h2-8,11H,9-10,16H2,1H3
InChIKeyCXZMZMYSLCDQFZ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.57
Rot. Bonds5

About thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate

thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate (PubChem CID 104503252) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 3-(4-aminophenyl)butanoate
PubChem CID104503252
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Namethiophen-2-ylmethyl 3-(4-aminophenyl)butanoate
SMILESCC(CC(=O)OCc1cccs1)c1ccc(N)cc1
InChIInChI=1S/C15H17NO2S/c1-11(12-4-6-13(16)7-5-12)9-15(17)18-10-14-3-2-8-19-14/h2-8,11H,9-10,16H2,1H3
InChIKeyCXZMZMYSLCDQFZ-UHFFFAOYSA-N
XLogP3.57
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-aminophenyl)-1-thiophen-2-ylpentan-2-one
CID 116612699
3-(4-aminophenyl)-N-ethyl-N-(thiophen-2-ylmethyl)butanamide
CID 104502284
thiophen-2-ylmethyl 4-aminobenzoate
CID 61322513
thiophen-2-ylmethyl 2-acetylsulfanylacetate
CID 139696751
thiophen-2-ylmethyl 5-aminohexanoate
CID 82846568
thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985
thiophen-2-ylmethyl 2-(5-amino-2-pyridinyl)acetate
CID 107339983
1-chloroethyl thiophen-2-ylmethyl carbonate
CID 19937872
thiophen-2-ylmethyl (E)-3-(4-aminophenyl)prop-2-enoate
CID 113290763
thiophen-2-ylmethyl 1-(4-aminophenyl)cyclopropane-1-carboxylate
CID 112558524
thiophen-2-ylmethyl dodecanoate
CID 139970081
4-[4-[methyl(2-thiophen-2-ylethyl)amino]butan-2-yl]aniline
CID 104501740

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate?
The IUPAC name of thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate (CID 104503252) is thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate.
What is the SMILES notation for thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate?
The canonical SMILES for thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate is CC(CC(=O)OCc1cccs1)c1ccc(N)cc1.
What is the InChIKey of thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate?
The InChIKey is CXZMZMYSLCDQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-11(12-4-6-13(16)7-5-12)9-15(17)18-10-14-3-2-8-19-14/h2-8,11H,9-10,16H2,1H3.
What are the key properties of thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate?
thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate has a molecular weight of 275.37 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 3-(4-aminophenyl)butanoate is sourced from PubChem (CID 104503252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).