ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate

C17H21NO2S — CID 5180789

IUPACethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
SMILESCCCc1ccc(-c2c(C)sc(N)c2C(=O)OCC)cc1
InChIInChI=1S/C17H21NO2S/c1-4-6-12-7-9-13(10-8-12)14-11(3)21-16(18)15(14)17(19)20-5-2/h7-10H,4-6,18H2,1-3H3
InChIKeyQVJPHFBYPVFGBC-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.43
Rot. Bonds5

About ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate

ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate (PubChem CID 5180789) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
PubChem CID5180789
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Nameethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
SMILESCCCc1ccc(-c2c(C)sc(N)c2C(=O)OCC)cc1
InChIInChI=1S/C17H21NO2S/c1-4-6-12-7-9-13(10-8-12)14-11(3)21-16(18)15(14)17(19)20-5-2/h7-10H,4-6,18H2,1-3H3
InChIKeyQVJPHFBYPVFGBC-UHFFFAOYSA-N
XLogP4.43
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 ≤ 54.43
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-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 3562935
ethyl 2-amino-4-(4-chloro-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 39079141
ethyl 2-amino-4-(4-methoxy-3-methylphenyl)-5-methylthiophene-3-carboxylate
CID 82028154
ethyl 2-amino-4,5-bis(4-chlorophenyl)thiophene-3-carboxylate
CID 141288217
ethyl 5-methyl-4-(4-propylphenyl)-2-(pyrazine-2-carbonylamino)thiophene-3-carboxylate
CID 1017753
ethyl 2-amino-4-(4-chlorophenyl)-5-ethylthiophene-3-carboxylate
CID 39079161
ethyl 2-amino-5-[[5-amino-3-(4-chlorophenyl)-4-ethoxycarbonylthiophen-2-yl]methyl]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 167938602
methyl 2-amino-4-[4-[(2R)-butan-2-yl]phenyl]-5-methylthiophene-3-carboxylate
CID 903836
2-amino-5-methyl-4-(4-propoxyphenyl)thiophene-3-carboxylic acid
CID 39079267
propan-2-yl 2-amino-4-(4-butan-2-ylphenyl)-5-methylthiophene-3-carboxylate
CID 25218940
propyl 2-[(2-chlorobenzoyl)amino]-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 3610552
ethyl 2-amino-4-(4-fluorophenyl)-5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)thiophene-3-carboxylate
CID 2308588

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate (CID 5180789) is ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate is CCCc1ccc(-c2c(C)sc(N)c2C(=O)OCC)cc1.
What is the InChIKey of ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate?
The InChIKey is QVJPHFBYPVFGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-4-6-12-7-9-13(10-8-12)14-11(3)21-16(18)15(14)17(19)20-5-2/h7-10H,4-6,18H2,1-3H3.
What are the key properties of ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate?
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate has a molecular weight of 303.43 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 5180789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).