3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride

C16H28ClNO2S — CID 3032008

IUPAC3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride
SMILESCCCCN(CCCC)CCCOC(=O)c1cccs1.Cl
InChIInChI=1S/C16H27NO2S.ClH/c1-3-5-10-17(11-6-4-2)12-8-13-19-16(18)15-9-7-14-20-15;/h7,9,14H,3-6,8,10-13H2,1-2H3;1H
InChIKeyPDTMCSTWADYTAQ-UHFFFAOYSA-N
MW333.92 g/mol
LogP4.62
Rot. Bonds11

About 3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride

3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride (PubChem CID 3032008) has the molecular formula C16H28ClNO2S and a molecular weight of 333.92 g/mol. Its IUPAC name is 3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride
PubChem CID3032008
Molecular FormulaC16H28ClNO2S
Molecular Weight333.92 g/mol
Exact Mass333.15
IUPAC Name3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride
SMILESCCCCN(CCCC)CCCOC(=O)c1cccs1.Cl
InChIInChI=1S/C16H27NO2S.ClH/c1-3-5-10-17(11-6-4-2)12-8-13-19-16(18)15-9-7-14-20-15;/h7,9,14H,3-6,8,10-13H2,1-2H3;1H
InChIKeyPDTMCSTWADYTAQ-UHFFFAOYSA-N
XLogP4.62
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.92
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptyl thiophene-2-carboxylate
CID 574115
2-(dimethylamino)ethyl thiophene-2-carboxylate;hydrochloride
CID 52998113
N-butylthiophene-2-carbohydrazide
CID 54350563
4-(2-methylprop-2-enoyloxy)butyl thiophene-2-carboxylate
CID 21182205
3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride
CID 9951
2-sulfanylethyl thiophene-2-carboxylate
CID 175040305
bis[3-(dihexylamino)propyl] benzene-1,4-dicarboxylate
CID 139956404
2-(2-methoxyethoxy)ethyl thiophene-2-carboxylate
CID 174814348
4-cyanobutyl thiophene-2-carboxylate
CID 132538634
3-(thiophene-2-carbonyloxy)propanoic acid
CID 138555972
3-(dibutylamino)propyl 9H-fluorene-9-carboxylate;hydrochloride
CID 138400608
1-O-[3-(dibutylamino)propyl] 2-O-propyl 3-aminobenzene-1,2-dicarboxylate;hydrochloride
CID 156583221

Frequently Asked Questions

What is the IUPAC name of 3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride?
The IUPAC name of 3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride (CID 3032008) is 3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for 3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride?
The canonical SMILES for 3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride is CCCCN(CCCC)CCCOC(=O)c1cccs1.Cl.
What is the InChIKey of 3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride?
The InChIKey is PDTMCSTWADYTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S.ClH/c1-3-5-10-17(11-6-4-2)12-8-13-19-16(18)15-9-7-14-20-15;/h7,9,14H,3-6,8,10-13H2,1-2H3;1H.
What are the key properties of 3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride?
3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride has a molecular weight of 333.92 g/mol, XLogP of 4.62, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dibutylamino)propyl thiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 3032008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).