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

C10H9F2NO3S — CID 115408482

IUPAC(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1C(=O)NCC(F)F
InChIInChI=1S/C10H9F2NO3S/c11-7(12)5-13-10(16)9-6(3-4-17-9)1-2-8(14)15/h1-4,7H,5H2,(H,13,16)(H,14,15)/b2-1+
InChIKeyMCXVAHNXAWFXEJ-OWOJBTEDSA-N
MW261.25 g/mol
LogP1.84
Rot. Bonds5

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

(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (PubChem CID 115408482) has the molecular formula C10H9F2NO3S and a molecular weight of 261.25 g/mol. Its IUPAC name is (E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
PubChem CID115408482
Molecular FormulaC10H9F2NO3S
Molecular Weight261.25 g/mol
Exact Mass261.03
IUPAC Name(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccsc1C(=O)NCC(F)F
InChIInChI=1S/C10H9F2NO3S/c11-7(12)5-13-10(16)9-6(3-4-17-9)1-2-8(14)15/h1-4,7H,5H2,(H,13,16)(H,14,15)/b2-1+
InChIKeyMCXVAHNXAWFXEJ-OWOJBTEDSA-N
XLogP1.84
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(2-methylsulfanylpropylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 113466879
3-[2-(propylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007293
3-[2-[(4-fluorophenyl)methylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 77007155
(E)-3-[2-(5,5,5-trifluoropentylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 115521958
(E)-3-[2-(dimethylaminocarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 83023501
3-[2-(hexylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77022102
(E)-3-[2-[(2-methoxy-2-methylpropyl)carbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 104765280
3-[2-(cyclohexylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007017
3-[2-(4-methylpentan-2-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77007015
(E)-3-[2-[2-(dimethylsulfamoyl)ethylcarbamoyl]thiophen-3-yl]prop-2-enoic acid
CID 106342223
3-[2-(2-methylpentan-3-ylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 77018320
(E)-3-[2-(thian-2-ylmethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid
CID 80612372

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid (CID 115408482) is (E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccsc1C(=O)NCC(F)F.
What is the InChIKey of (E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
The InChIKey is MCXVAHNXAWFXEJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H9F2NO3S/c11-7(12)5-13-10(16)9-6(3-4-17-9)1-2-8(14)15/h1-4,7H,5H2,(H,13,16)(H,14,15)/b2-1+.
What are the key properties of (E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid?
(E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid has a molecular weight of 261.25 g/mol, XLogP of 1.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2,2-difluoroethylcarbamoyl)thiophen-3-yl]prop-2-enoic acid is sourced from PubChem (CID 115408482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).