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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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).