ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate

C13H21NO2S — CID 68514923

IUPACethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate
SMILESCCCCCc1c(C)sc(N)c1C(=O)OCC
InChIInChI=1S/C13H21NO2S/c1-4-6-7-8-10-9(3)17-12(14)11(10)13(15)16-5-2/h4-8,14H2,1-3H3
InChIKeyLXJOLXZMNCFJFU-UHFFFAOYSA-N
MW255.38 g/mol
LogP3.55
Rot. Bonds6

About ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate

ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate (PubChem CID 68514923) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate
PubChem CID68514923
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Nameethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate
SMILESCCCCCc1c(C)sc(N)c1C(=O)OCC
InChIInChI=1S/C13H21NO2S/c1-4-6-7-8-10-9(3)17-12(14)11(10)13(15)16-5-2/h4-8,14H2,1-3H3
InChIKeyLXJOLXZMNCFJFU-UHFFFAOYSA-N
XLogP3.55
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006756
ethyl 2-amino-5-methyl-4-(4-propylphenyl)thiophene-3-carboxylate
CID 5180789
methyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006766
ethyl 2-[(aminomethylamino)carbamothioylamino]-4-butyl-5-methylthiophene-3-carboxylate
CID 118491416
ethyl 2-amino-5-butyl-7-methyl-1-benzothiophene-3-carboxylate
CID 71012517
diethyl 5-amino-3-(2-phenylethyl)thiophene-2,4-dicarboxylate
CID 59053386
ethyl 2-methoxy-6-pentylbenzoate
CID 15433169
ethyl 4-butyl-5-methyl-2-(1,2,4-triazolidin-4-ylcarbamothioylamino)thiophene-3-carboxylate
CID 131976680
diethyl 5-amino-3-[(tert-butylamino)methyl]thiophene-2,4-dicarboxylate
CID 2398073
methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate
CID 45097998
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
ethyl 2-(heptanoylamino)-4,5-dimethylthiophene-3-carboxylate
CID 4688162

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate (CID 68514923) is ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate is CCCCCc1c(C)sc(N)c1C(=O)OCC.
What is the InChIKey of ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate?
The InChIKey is LXJOLXZMNCFJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-6-7-8-10-9(3)17-12(14)11(10)13(15)16-5-2/h4-8,14H2,1-3H3.
What are the key properties of ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate?
ethyl 2-amino-5-methyl-4-pentylthiophene-3-carboxylate has a molecular weight of 255.38 g/mol, XLogP of 3.55, 6 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-pentylthiophene-3-carboxylate is sourced from PubChem (CID 68514923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).