ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate

C19H25NO2S — CID 143109005

IUPACethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)(C)c1ccc(-c2ccccc2N)s1
InChIInChI=1S/C19H25NO2S/c1-6-22-17(21)19(4,5)18(2,3)16-12-11-15(23-16)13-9-7-8-10-14(13)20/h7-12H,6,20H2,1-5H3
InChIKeyUJRBFPTTWOTLMG-UHFFFAOYSA-N
MW331.48 g/mol
LogP4.86
Rot. Bonds5

About ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate

ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate (PubChem CID 143109005) has the molecular formula C19H25NO2S and a molecular weight of 331.48 g/mol. Its IUPAC name is ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate.

Molecular Properties

Compound Nameethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate
PubChem CID143109005
Molecular FormulaC19H25NO2S
Molecular Weight331.48 g/mol
Exact Mass331.16
IUPAC Nameethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(C)(C)c1ccc(-c2ccccc2N)s1
InChIInChI=1S/C19H25NO2S/c1-6-22-17(21)19(4,5)18(2,3)16-12-11-15(23-16)13-9-7-8-10-14(13)20/h7-12H,6,20H2,1-5H3
InChIKeyUJRBFPTTWOTLMG-UHFFFAOYSA-N
XLogP4.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 54.86
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

Ethyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 90264530
Methyl 1-[4-[4-(3-amino-5-fluorothiophen-2-yl)phenyl]phenyl]cyclopropane-1-carboxylate
CID 144984337
2-(2-Amino-5-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid
CID 117048756
2-(6-Amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoic acid
CID 117048758
Ethyl 2-(2-amino-5-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
CID 117048793
Ethyl 2-(6-amino-2,3-difluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
CID 117048795
Ethyl 2-(4-amino-2-fluorophenyl)-2-methyl-3-thiophen-2-ylpropanoate
CID 117048797
Methyl 2-methyl-2-[4-[(5-methylthiophen-2-yl)sulfonylamino]phenyl]propanoate
CID 72040536
[5-(2-Amino-phenyl)-thiophen-2-yl]-acetic acid methyl ester
CID 16116160
Ethyl 2-(3-aminophenyl)-3-(1-benzothiophen-2-yl)-2-methylpropanoate
CID 17849290
Ethyl 3-[4-[(5-octylthiophen-2-yl)methylamino]phenyl]propanoate
CID 20331042
Ethyl 4-[5-(3-aminobenzoyl)-3-phenylthiophen-2-yl]butanoate
CID 53979008

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate?
The IUPAC name of ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate (CID 143109005) is ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate.
What is the SMILES notation for ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate?
The canonical SMILES for ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate is CCOC(=O)C(C)(C)C(C)(C)c1ccc(-c2ccccc2N)s1.
What is the InChIKey of ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate?
The InChIKey is UJRBFPTTWOTLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO2S/c1-6-22-17(21)19(4,5)18(2,3)16-12-11-15(23-16)13-9-7-8-10-14(13)20/h7-12H,6,20H2,1-5H3.
What are the key properties of ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate?
ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate has a molecular weight of 331.48 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-(2-aminophenyl)thiophen-2-yl]-2,2,3-trimethylbutanoate is sourced from PubChem (CID 143109005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).