ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate

C21H24F3NO4S — CID 10094930

IUPACethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C21H24F3NO4S/c1-2-28-19(26)7-5-3-4-6-12-25-20(27)18-13-16(14-30-18)15-8-10-17(11-9-15)29-21(22,23)24/h8-11,13-14H,2-7,12H2,1H3,(H,25,27)
InChIKeyGLUYQUOPQBVWJX-UHFFFAOYSA-N
MW443.49 g/mol
LogP5.56
Rot. Bonds11

About ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate

ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate (PubChem CID 10094930) has the molecular formula C21H24F3NO4S and a molecular weight of 443.49 g/mol. Its IUPAC name is ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate.

Molecular Properties

Compound Nameethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate
PubChem CID10094930
Molecular FormulaC21H24F3NO4S
Molecular Weight443.49 g/mol
Exact Mass443.14
IUPAC Nameethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate
SMILESCCOC(=O)CCCCCCNC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cs1
InChIInChI=1S/C21H24F3NO4S/c1-2-28-19(26)7-5-3-4-6-12-25-20(27)18-13-16(14-30-18)15-8-10-17(11-9-15)29-21(22,23)24/h8-11,13-14H,2-7,12H2,1H3,(H,25,27)
InChIKeyGLUYQUOPQBVWJX-UHFFFAOYSA-N
XLogP5.56
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.49
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate
CID 10049366
methyl (5R)-5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoate
CID 11179045
5-phenyl-5-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]pentanoic acid
CID 59983755
(2R)-2-phenyl-2-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]acetic acid
CID 11327633
ethyl 4-[(5-methylthiophene-2-carbonyl)amino]butanoate
CID 60637607
ethyl 4-[[5-(4-fluorophenyl)thiophene-2-carbonyl]amino]butanoate
CID 37258738
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 6-[[3-[bromo-[4-(trifluoromethoxy)phenyl]carbamoyl]pyrazole-1-carbonyl]amino]hexanoate
CID 87924732
N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide
CID 162579532
ethyl 6-[(4-hydroxybenzoyl)amino]hexanoate
CID 23657410
ethyl 6-[(4-ethoxy-4-oxobutyl)carbamoylamino]hexanoate
CID 3344425
ethyl (3S)-3-amino-3-[4-[4-(trifluoromethoxy)phenyl]phenyl]propanoate
CID 154815468

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate?
The IUPAC name of ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate (CID 10094930) is ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate.
What is the SMILES notation for ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate?
The canonical SMILES for ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate is CCOC(=O)CCCCCCNC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)cs1.
What is the InChIKey of ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate?
The InChIKey is GLUYQUOPQBVWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO4S/c1-2-28-19(26)7-5-3-4-6-12-25-20(27)18-13-16(14-30-18)15-8-10-17(11-9-15)29-21(22,23)24/h8-11,13-14H,2-7,12H2,1H3,(H,25,27).
What are the key properties of ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate?
ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate has a molecular weight of 443.49 g/mol, XLogP of 5.56, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate is sourced from PubChem (CID 10094930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).