2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid

C27H39NO4S — CID 22053922

IUPAC2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid
SMILESCCCCCCCCCCc1cc(C(=O)O)c(NC(=O)OCc2ccc(CCCC)cc2)s1
InChIInChI=1S/C27H39NO4S/c1-3-5-7-8-9-10-11-12-14-23-19-24(26(29)30)25(33-23)28-27(31)32-20-22-17-15-21(16-18-22)13-6-4-2/h15-19H,3-14,20H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyTZLLCZBHJIMUCS-UHFFFAOYSA-N
MW473.68 g/mol
LogP8.22
Rot. Bonds16

About 2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid

2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid (PubChem CID 22053922) has the molecular formula C27H39NO4S and a molecular weight of 473.68 g/mol. Its IUPAC name is 2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid
PubChem CID22053922
Molecular FormulaC27H39NO4S
Molecular Weight473.68 g/mol
Exact Mass473.26
IUPAC Name2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid
SMILESCCCCCCCCCCc1cc(C(=O)O)c(NC(=O)OCc2ccc(CCCC)cc2)s1
InChIInChI=1S/C27H39NO4S/c1-3-5-7-8-9-10-11-12-14-23-19-24(26(29)30)25(33-23)28-27(31)32-20-22-17-15-21(16-18-22)13-6-4-2/h15-19H,3-14,20H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyTZLLCZBHJIMUCS-UHFFFAOYSA-N
XLogP8.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-decyl-2-(phenylmethoxycarbonylamino)thiophene-3-carboxylic acid
CID 22053835
2-(butoxycarbonylamino)-5-octylthiophene-3-carboxylic acid
CID 22053892
5-butyl-2-(ethoxycarbonylamino)benzoic acid
CID 19845690
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
6-[(5-butyl-3-carboxythiophen-2-yl)amino]pyridine-3-carboxylic acid
CID 12862390
methyl 2-amino-5-octylthiophene-3-carboxylate
CID 72704993
5-benzyl-2-(octylcarbamoylamino)thiophene-3-carboxylic acid
CID 22053804
calcium bis(2-carboxy-4-hexadecylphenolate)
CID 54702490
4-hexadecyl-2-methylbenzoic acid
CID 57019926
2,3-bis[(4-hexylphenyl)methyl]terephthalic acid
CID 141067954
2-fluoro-4-nonylbenzoic acid
CID 57292315
5-hexyl-2-(methylamino)benzoic acid
CID 142177835

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid?
The IUPAC name of 2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid (CID 22053922) is 2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid.
What is the SMILES notation for 2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid?
The canonical SMILES for 2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid is CCCCCCCCCCc1cc(C(=O)O)c(NC(=O)OCc2ccc(CCCC)cc2)s1.
What is the InChIKey of 2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid?
The InChIKey is TZLLCZBHJIMUCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO4S/c1-3-5-7-8-9-10-11-12-14-23-19-24(26(29)30)25(33-23)28-27(31)32-20-22-17-15-21(16-18-22)13-6-4-2/h15-19H,3-14,20H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of 2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid?
2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid has a molecular weight of 473.68 g/mol, XLogP of 8.22, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butylphenyl)methoxycarbonylamino]-5-decylthiophene-3-carboxylic acid is sourced from PubChem (CID 22053922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).