methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate

C10H8F3NO3S — CID 3756806

IUPACmethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC=CC(=O)C(F)(F)F
InChIInChI=1S/C10H8F3NO3S/c1-17-9(16)8-6(3-5-18-8)14-4-2-7(15)10(11,12)13/h2-5,14H,1H3
InChIKeyHDABUFKRZWXZQN-UHFFFAOYSA-N
MW279.24 g/mol
LogP2.59
Rot. Bonds4

About methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate

methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate (PubChem CID 3756806) has the molecular formula C10H8F3NO3S and a molecular weight of 279.24 g/mol. Its IUPAC name is methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate
PubChem CID3756806
Molecular FormulaC10H8F3NO3S
Molecular Weight279.24 g/mol
Exact Mass279.02
IUPAC Namemethyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC=CC(=O)C(F)(F)F
InChIInChI=1S/C10H8F3NO3S/c1-17-9(16)8-6(3-5-18-8)14-4-2-7(15)10(11,12)13/h2-5,14H,1H3
InChIKeyHDABUFKRZWXZQN-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.24
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate (CID 3756806) is methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC=CC(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate?
The InChIKey is HDABUFKRZWXZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO3S/c1-17-9(16)8-6(3-5-18-8)14-4-2-7(15)10(11,12)13/h2-5,14H,1H3.
What are the key properties of methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate?
methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate has a molecular weight of 279.24 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 3756806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).