ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate

C16H21NO2S — CID 71012517

IUPACethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate
SMILESCCCCc1cc(C)c2sc(N)c(C(=O)OCC)c2c1
InChIInChI=1S/C16H21NO2S/c1-4-6-7-11-8-10(3)14-12(9-11)13(15(17)20-14)16(18)19-5-2/h8-9H,4-7,17H2,1-3H3
InChIKeyPFQJXUITNSFBES-UHFFFAOYSA-N
MW291.42 g/mol
LogP4.31
Rot. Bonds5

About ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate

ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate (PubChem CID 71012517) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate
PubChem CID71012517
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Nameethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate
SMILESCCCCc1cc(C)c2sc(N)c(C(=O)OCC)c2c1
InChIInChI=1S/C16H21NO2S/c1-4-6-7-11-8-10(3)14-12(9-11)13(15(17)20-14)16(18)19-5-2/h8-9H,4-7,17H2,1-3H3
InChIKeyPFQJXUITNSFBES-UHFFFAOYSA-N
XLogP4.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-amino-7-hydroxy-5-(3-oxobutyl)-1-benzothiophene-3-carboxylate
CID 59854683
ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate
CID 68514923
ethyl 2-amino-6-benzyl-7-hydroxy-1-benzothiophene-3-carboxylate
CID 68867273
ethyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006756
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 5180789
(4-butyl-2,6-dimethylphenyl) acetate
CID 66815406
ethyl 2-amino-5,6,7,8-tetrahydrobenzo[f][1]benzothiole-3-carboxylate
CID 71669693
diethyl 6-(4-butylphenyl)azulene-1,3-dicarboxylate
CID 11036889
ethyl 5-amino-2-(4-chlorophenyl)thieno[2,3-b]thiophene-4-carboxylate
CID 44514941
ethyl 2-amino-5-(2-aminoethyl)thiophene-3-carboxylate
CID 84750743
ethyl 2,5-dibutylbenzoate
CID 166059942
methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate
CID 45097998

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate (CID 71012517) is ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate is CCCCc1cc(C)c2sc(N)c(C(=O)OCC)c2c1.
What is the InChIKey of ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate?
The InChIKey is PFQJXUITNSFBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-4-6-7-11-8-10(3)14-12(9-11)13(15(17)20-14)16(18)19-5-2/h8-9H,4-7,17H2,1-3H3.
What are the key properties of ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate?
ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate has a molecular weight of 291.42 g/mol, XLogP of 4.31, 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-butyl-7-methyl-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 71012517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).