(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

C13H14F3NO3S — CID 115521958

IUPAC(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)6-1-2-7-17-12(20)11-9(5-8-21-11)3-4-10(18)19/h3-5,8H,1-2,6-7H2,(H,17,20)(H,18,19)/b4-3+
InChIKeyTZKOUISIERTAHB-ONEGZZNKSA-N
MW321.32 g/mol
LogP3.31
Rot. Bonds7

About (E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid

(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 115521958) has the molecular formula C13H14F3NO3S and a molecular weight of 321.32 g/mol. Its IUPAC name is (E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID115521958
Molecular FormulaC13H14F3NO3S
Molecular Weight321.32 g/mol
Exact Mass321.06
IUPAC Name(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1C(=O)NCCCCC(F)(F)F
InChIInChI=1S/C13H14F3NO3S/c14-13(15,16)6-1-2-7-17-12(20)11-9(5-8-21-11)3-4-10(18)19/h3-5,8H,1-2,6-7H2,(H,17,20)(H,18,19)/b4-3+
InChIKeyTZKOUISIERTAHB-ONEGZZNKSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115408482
(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106342223
3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007155
3-bromo-N-(4,4,4-trifluorobutyl)thiophene-2-carboxamide
CID 79039212
(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 104765280
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
(E)-3-[2-[2-(1,2,4-oxadiazol-5-yl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106407636
(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 113466879
3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007017
3-[2-[(2-fluorophenyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007163

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (CID 115521958) is (E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccsc1C(=O)NCCCCC(F)(F)F.
What is the InChIKey of (E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is TZKOUISIERTAHB-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H14F3NO3S/c14-13(15,16)6-1-2-7-17-12(20)11-9(5-8-21-11)3-4-10(18)19/h3-5,8H,1-2,6-7H2,(H,17,20)(H,18,19)/b4-3+.
What are the key properties of (E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 321.32 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 115521958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).