6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid

C27H33NO4S — CID 130253131

IUPAC6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid
SMILESCC(CCCCCCCc1ccc2c(C(=O)O)cccc2c1)OC(=O)c1ccc(CCN)s1
InChIInChI=1S/C27H33NO4S/c1-19(32-27(31)25-15-13-22(33-25)16-17-28)8-5-3-2-4-6-9-20-12-14-23-21(18-20)10-7-11-24(23)26(29)30/h7,10-15,18-19H,2-6,8-9,16-17,28H2,1H3,(H,29,30)
InChIKeyZYNXOYHOZFVLOX-UHFFFAOYSA-N
MW467.63 g/mol
LogP6.23
Rot. Bonds13

About 6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid

6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid (PubChem CID 130253131) has the molecular formula C27H33NO4S and a molecular weight of 467.63 g/mol. Its IUPAC name is 6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid
PubChem CID130253131
Molecular FormulaC27H33NO4S
Molecular Weight467.63 g/mol
Exact Mass467.21
IUPAC Name6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid
SMILESCC(CCCCCCCc1ccc2c(C(=O)O)cccc2c1)OC(=O)c1ccc(CCN)s1
InChIInChI=1S/C27H33NO4S/c1-19(32-27(31)25-15-13-22(33-25)16-17-28)8-5-3-2-4-6-9-20-12-14-23-21(18-20)10-7-11-24(23)26(29)30/h7,10-15,18-19H,2-6,8-9,16-17,28H2,1H3,(H,29,30)
InChIKeyZYNXOYHOZFVLOX-UHFFFAOYSA-N
XLogP6.23
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.63
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(3-hydroxybutyl)naphthalene-1-carboxylic acid
CID 67125228
octan-2-yl naphthalene-1-carboxylate
CID 152706157
2-[(2S)-hexan-2-yl]oxycarbonylbenzoic acid
CID 40535439
6-(4-methoxyphenyl)hexan-2-yl benzoate
CID 175474709
2-hydroxy-5-(10-methylundecyl)benzoic acid
CID 22256247
6-phenylhexan-2-yl hydrogen carbonate
CID 67179658
7-[4-(4-hydroxyphenyl)phenyl]heptan-2-yl benzoate
CID 139657190
tert-butyl 5-(2-aminoethyl)thiophene-2-carboxylate;hydrochloride
CID 67398215
[(2R)-6-(dimethylamino)hexan-2-yl] 1-benzothiophene-2-carboxylate
CID 97347782
6-chloronaphthalene-1-carboxylic acid
CID 13288328
2-(7-methyloctoxycarbonyl)benzoic acid;3-(7-methyloctyl)phthalic acid
CID 175853435
propan-2-yl 5-[3-[3-(4-hexylphenyl)-5-hydroxy-2-oxo-1H-imidazol-4-yl]propyl]thiophene-2-carboxylate
CID 91439202

Frequently Asked Questions

What is the IUPAC name of 6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid?
The IUPAC name of 6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid (CID 130253131) is 6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid is CC(CCCCCCCc1ccc2c(C(=O)O)cccc2c1)OC(=O)c1ccc(CCN)s1.
What is the InChIKey of 6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid?
The InChIKey is ZYNXOYHOZFVLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4S/c1-19(32-27(31)25-15-13-22(33-25)16-17-28)8-5-3-2-4-6-9-20-12-14-23-21(18-20)10-7-11-24(23)26(29)30/h7,10-15,18-19H,2-6,8-9,16-17,28H2,1H3,(H,29,30).
What are the key properties of 6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid?
6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid has a molecular weight of 467.63 g/mol, XLogP of 6.23, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[8-[5-(2-aminoethyl)thiophene-2-carbonyl]oxynonyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 130253131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).