2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate

C17H21NO2S — CID 82056723

IUPAC2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate
SMILESCCc1sc(N)c(C(=O)OCC(C)C)c1-c1ccccc1
InChIInChI=1S/C17H21NO2S/c1-4-13-14(12-8-6-5-7-9-12)15(16(18)21-13)17(19)20-10-11(2)3/h5-9,11H,4,10,18H2,1-3H3
InChIKeyPNVKZEKKRXKJPY-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.37
Rot. Bonds5

About 2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate

2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate (PubChem CID 82056723) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is 2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate
PubChem CID82056723
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Name2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate
SMILESCCc1sc(N)c(C(=O)OCC(C)C)c1-c1ccccc1
InChIInChI=1S/C17H21NO2S/c1-4-13-14(12-8-6-5-7-9-12)15(16(18)21-13)17(19)20-10-11(2)3/h5-9,11H,4,10,18H2,1-3H3
InChIKeyPNVKZEKKRXKJPY-UHFFFAOYSA-N
XLogP4.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Aa(45)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate
CID 71668939
2-amino-5-ethyl-4-(4-methylphenyl)-N-propan-2-ylthiophene-3-carboxamide
CID 82056734
4-[(3-ethoxycarbonyl-5-ethyl-4-phenylthiophen-2-yl)carbamoyl]benzoic acid
CID 2921723
ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 167938602
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834
ethane;ethyl 2-amino-4-phenyl-5-(1-propan-2-ylpyrazol-3-yl)thiophene-3-carboxylate
CID 164601237
2-O-methyl 4-O-(2-methylpropyl) 5-amino-3-methylthiophene-2,4-dicarboxylate
CID 82056752
methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 39079592
2-methylpropyl 2-amino-4-pyridin-3-ylthiophene-3-carboxylate
CID 82056806
2-methylpropyl 2,6-difluorobenzoate
CID 587969
2-O-(2-chloropropyl) 1-O-(2-methylpropyl) benzene-1,2-dicarboxylate
CID 91720151

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of 2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate (CID 82056723) is 2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for 2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate is CCc1sc(N)c(C(=O)OCC(C)C)c1-c1ccccc1.
What is the InChIKey of 2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate?
The InChIKey is PNVKZEKKRXKJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-4-13-14(12-8-6-5-7-9-12)15(16(18)21-13)17(19)20-10-11(2)3/h5-9,11H,4,10,18H2,1-3H3.
What are the key properties of 2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate?
2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate has a molecular weight of 303.43 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 82056723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).