butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate

C14H23NO2S — CID 90013182

IUPACbutyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate
SMILESCCCCOC(=O)c1ccc(CCC(C)CN)s1
InChIInChI=1S/C14H23NO2S/c1-3-4-9-17-14(16)13-8-7-12(18-13)6-5-11(2)10-15/h7-8,11H,3-6,9-10,15H2,1-2H3
InChIKeyDTWOIGDEBDRJOF-UHFFFAOYSA-N
MW269.41 g/mol
LogP3.23
Rot. Bonds8

About butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate

butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate (PubChem CID 90013182) has the molecular formula C14H23NO2S and a molecular weight of 269.41 g/mol. Its IUPAC name is butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate.

Molecular Properties

Compound Namebutyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate
PubChem CID90013182
Molecular FormulaC14H23NO2S
Molecular Weight269.41 g/mol
Exact Mass269.14
IUPAC Namebutyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate
SMILESCCCCOC(=O)c1ccc(CCC(C)CN)s1
InChIInChI=1S/C14H23NO2S/c1-3-4-9-17-14(16)13-8-7-12(18-13)6-5-11(2)10-15/h7-8,11H,3-6,9-10,15H2,1-2H3
InChIKeyDTWOIGDEBDRJOF-UHFFFAOYSA-N
XLogP3.23
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 ≤ 53.23
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

butyl 5-(bromomethyl)thiophene-2-carboxylate
CID 90291128
3-hydroxypropyl 5-propylthiophene-2-carboxylate
CID 139420847
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
butyl 5-acetamidothiophene-2-carboxylate
CID 112725025
methyl 5-propylthiophene-2-carboxylate
CID 14933665
ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
methyl 5-(4-oxobutyl)thiophene-2-carboxylate
CID 23339561
tert-butyl 5-(2-aminoethyl)thiophene-2-carboxylate;hydrochloride
CID 67398215
butyl 2-[2-(5-bromothiophen-2-yl)ethylamino]acetate
CID 106037206
bis(4-methylpentyl) benzene-1,2-dicarboxylate;dibutyl benzene-1,2-dicarboxylate
CID 160766825
1-(5-butylthiophen-2-yl)-2,2-difluoroethanone
CID 164895301
butyl 5-(1-imidazol-1-ylbutyl)thiophene-2-carboxylate
CID 54546985

Frequently Asked Questions

What is the IUPAC name of butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate?
The IUPAC name of butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate (CID 90013182) is butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate.
What is the SMILES notation for butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate?
The canonical SMILES for butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate is CCCCOC(=O)c1ccc(CCC(C)CN)s1.
What is the InChIKey of butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate?
The InChIKey is DTWOIGDEBDRJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S/c1-3-4-9-17-14(16)13-8-7-12(18-13)6-5-11(2)10-15/h7-8,11H,3-6,9-10,15H2,1-2H3.
What are the key properties of butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate?
butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate has a molecular weight of 269.41 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(4-amino-3-methylbutyl)thiophene-2-carboxylate is sourced from PubChem (CID 90013182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).