diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate

C29H49NO7S — CID 20503628

IUPACdiethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate
SMILESCCCCCCCCCCCCCCCCNc1csc(C(=O)OC(C(=O)OCC)C(O)C(=O)OCC)c1
InChIInChI=1S/C29H49NO7S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-23-21-24(38-22-23)27(32)37-26(29(34)36-6-3)25(31)28(33)35-5-2/h21-22,25-26,30-31H,4-20H2,1-3H3
InChIKeyCFYHKKMDZYUBLX-UHFFFAOYSA-N
MW555.78 g/mol
LogP6.65
Rot. Bonds23

About diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate

diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate (PubChem CID 20503628) has the molecular formula C29H49NO7S and a molecular weight of 555.78 g/mol. Its IUPAC name is diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate.

Molecular Properties

Compound Namediethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate
PubChem CID20503628
Molecular FormulaC29H49NO7S
Molecular Weight555.78 g/mol
Exact Mass555.32
IUPAC Namediethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate
SMILESCCCCCCCCCCCCCCCCNc1csc(C(=O)OC(C(=O)OCC)C(O)C(=O)OCC)c1
InChIInChI=1S/C29H49NO7S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-23-21-24(38-22-23)27(32)37-26(29(34)36-6-3)25(31)28(33)35-5-2/h21-22,25-26,30-31H,4-20H2,1-3H3
InChIKeyCFYHKKMDZYUBLX-UHFFFAOYSA-N
XLogP6.65
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.78
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate
CID 70600182
ethyl 2-[4-(hexadecylamino)phenyl]butanoate
CID 20525859
(4-ethoxy-4-oxobutan-2-yl) 4-(decylamino)benzoate
CID 23457810
ethyl 2-(heptylamino)-4-(4-methylphenyl)thiophene-3-carboxylate
CID 110826907
(3-ethoxy-3-oxopropyl) 4-(hexadecylamino)benzoate
CID 23457838
N-[5-(hexylamino)-2-methylphenyl]acetamide
CID 43735857
diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
CID 57333842
2-ethylhexyl 4-(nonylamino)benzoate
CID 152623019
ethyl 2-[4-(heptylamino)phenoxy]-2-methylpropanoate
CID 59036087
ethyl 4-[2-[4-(pentylamino)phenyl]ethynyl]benzoate
CID 163602780
ethyl 2-(hexylamino)cyclohexene-1-carboxylate
CID 163974883
trimethylsilyl 4-(hexadecylamino)benzoate
CID 91735797

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate?
The IUPAC name of diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate (CID 20503628) is diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate.
What is the SMILES notation for diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate?
The canonical SMILES for diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate is CCCCCCCCCCCCCCCCNc1csc(C(=O)OC(C(=O)OCC)C(O)C(=O)OCC)c1.
What is the InChIKey of diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate?
The InChIKey is CFYHKKMDZYUBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO7S/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30-23-21-24(38-22-23)27(32)37-26(29(34)36-6-3)25(31)28(33)35-5-2/h21-22,25-26,30-31H,4-20H2,1-3H3.
What are the key properties of diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate?
diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate has a molecular weight of 555.78 g/mol, XLogP of 6.65, 23 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[4-(hexadecylamino)thiophene-2-carbonyl]oxy-3-hydroxybutanedioate is sourced from PubChem (CID 20503628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).