methyl 2-amino-5-octylthiophene-3-carboxylate

C14H23NO2S — CID 72704993

IUPACmethyl 2-amino-5-octylthiophene-3-carboxylate
SMILESCCCCCCCCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-9-11-10-12(13(15)18-11)14(16)17-2/h10H,3-9,15H2,1-2H3
InChIKeyPFGRBQXIJPOOFS-UHFFFAOYSA-N
MW269.41 g/mol
LogP4.02
Rot. Bonds8

About methyl 2-amino-5-octylthiophene-3-carboxylate

methyl 2-amino-5-octylthiophene-3-carboxylate (PubChem CID 72704993) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is methyl 2-amino-5-octylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-octylthiophene-3-carboxylate
PubChem CID72704993
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Namemethyl 2-amino-5-octylthiophene-3-carboxylate
SMILESCCCCCCCCc1cc(C(=O)OC)c(N)s1
InChIInChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-9-11-10-12(13(15)18-11)14(16)17-2/h10H,3-9,15H2,1-2H3
InChIKeyPFGRBQXIJPOOFS-UHFFFAOYSA-N
XLogP4.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-amino-5-decylthiophene-3-carboxylate
CID 21030833
methyl 2-amino-5-(octylsulfanylmethyl)thiophene-3-carboxylate
CID 72705372
2-amino-5-hexyl-N-propan-2-ylthiophene-3-carboxamide
CID 43367229
(2-amino-5-hexylthiophen-3-yl)-piperidin-1-ylmethanone
CID 43367352
methyl 2-amino-5-[2-(4-methylphenyl)ethyl]thiophene-3-carboxylate
CID 118053542
(2-amino-5-hexylthiophen-3-yl)-morpholin-4-ylmethanone
CID 43367367
dimethyl 2,5-bis(2-dodecylthieno[3,2-b]thiophen-5-yl)benzene-1,4-dicarboxylate
CID 70565692
ethyl 2-amino-5-(2-aminoethyl)thiophene-3-carboxylate
CID 84750743
dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 67094697
2-amino-5-propylthiophene-3-carbohydrazide
CID 42583185
dimethyl 5-aminothiophene-2,4-dicarboxylate
CID 19982419
methyl 2-amino-5-[(4-ethylphenyl)sulfanylmethyl]thiophene-3-carboxylate
CID 72705563

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-octylthiophene-3-carboxylate?
The IUPAC name of methyl 2-amino-5-octylthiophene-3-carboxylate (CID 72704993) is methyl 2-amino-5-octylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-amino-5-octylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-amino-5-octylthiophene-3-carboxylate is CCCCCCCCc1cc(C(=O)OC)c(N)s1.
What is the InChIKey of methyl 2-amino-5-octylthiophene-3-carboxylate?
The InChIKey is PFGRBQXIJPOOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-4-5-6-7-8-9-11-10-12(13(15)18-11)14(16)17-2/h10H,3-9,15H2,1-2H3.
What are the key properties of methyl 2-amino-5-octylthiophene-3-carboxylate?
methyl 2-amino-5-octylthiophene-3-carboxylate has a molecular weight of 269.41 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-octylthiophene-3-carboxylate is sourced from PubChem (CID 72704993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).