methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate

C17H21NO2S — CID 71668939

IUPACmethyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate
SMILESCCCCCc1sc(N)c(C(=O)OC)c1-c1ccccc1
InChIInChI=1S/C17H21NO2S/c1-3-4-6-11-13-14(12-9-7-5-8-10-12)15(16(18)21-13)17(19)20-2/h5,7-10H,3-4,6,11,18H2,1-2H3
InChIKeyNGCKGGPYULAGRC-UHFFFAOYSA-N
MW303.43 g/mol
LogP4.52
Rot. Bonds6

About methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate

methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate (PubChem CID 71668939) has the molecular formula C17H21NO2S and a molecular weight of 303.43 g/mol. Its IUPAC name is methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate
PubChem CID71668939
Molecular FormulaC17H21NO2S
Molecular Weight303.43 g/mol
Exact Mass303.13
IUPAC Namemethyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate
SMILESCCCCCc1sc(N)c(C(=O)OC)c1-c1ccccc1
InChIInChI=1S/C17H21NO2S/c1-3-4-6-11-13-14(12-9-7-5-8-10-12)15(16(18)21-13)17(19)20-2/h5,7-10H,3-4,6,11,18H2,1-2H3
InChIKeyNGCKGGPYULAGRC-UHFFFAOYSA-N
XLogP4.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.43
LogP ≤ 54.52
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

methyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006766
2-O-ethyl 4-O-methyl 5-amino-3-phenylthiophene-2,4-dicarboxylate
CID 64891834
methyl 2-amino-5-butyl-4-methylthiophene-3-carboxylate
CID 45097998
(2-amino-4-methyl-5-pentylthiophen-3-yl)-phenylmethanone
CID 65355046
2-methylpropyl 2-amino-5-ethyl-4-phenylthiophene-3-carboxylate
CID 82056723
methyl 2-amino-5-(diethylaminomethyl)-4-(4-propan-2-ylphenyl)thiophene-3-carboxylate
CID 39079592
ethyl 2-amino-5-hexyl-4-methylthiophene-3-carboxylate
CID 29006756
trimethyl 6-pentyl-4,7-diphenyl-1,3-dihydroindene-2,2,5-tricarboxylate
CID 122206064
ethyl 2-amino-5-[[butyl(methyl)amino]methyl]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 39079420
methyl 2-amino-5-ethyl-4-(5,6,7,8-tetrahydronaphthalen-2-yl)thiophene-3-carboxylate
CID 39079184
dimethyl 5,5-dimethyl-4-pentyl-1-phenylbenzo[b][1]benzosilole-2,3-dicarboxylate
CID 133188461
dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate
CID 102104209

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate (CID 71668939) is methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate is CCCCCc1sc(N)c(C(=O)OC)c1-c1ccccc1.
What is the InChIKey of methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate?
The InChIKey is NGCKGGPYULAGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2S/c1-3-4-6-11-13-14(12-9-7-5-8-10-12)15(16(18)21-13)17(19)20-2/h5,7-10H,3-4,6,11,18H2,1-2H3.
What are the key properties of methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate?
methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate has a molecular weight of 303.43 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-pentyl-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 71668939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).