methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate

C15H11ClFNO3S — CID 36670448

IUPACmethyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11ClFNO3S/c1-21-15(20)14-12(6-7-22-14)18-13(19)5-3-9-2-4-11(17)10(16)8-9/h2-8H,1H3,(H,18,19)/b5-3+
InChIKeyADKUIZBCNHLGHX-HWKANZROSA-N
MW339.78 g/mol
LogP3.98
Rot. Bonds4

About methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate

methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate (PubChem CID 36670448) has the molecular formula C15H11ClFNO3S and a molecular weight of 339.78 g/mol. Its IUPAC name is methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
PubChem CID36670448
Molecular FormulaC15H11ClFNO3S
Molecular Weight339.78 g/mol
Exact Mass339.01
IUPAC Namemethyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)/C=C/c1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11ClFNO3S/c1-21-15(20)14-12(6-7-22-14)18-13(19)5-3-9-2-4-11(17)10(16)8-9/h2-8H,1H3,(H,18,19)/b5-3+
InChIKeyADKUIZBCNHLGHX-HWKANZROSA-N
XLogP3.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43408056
methyl 3-[[(E)-3-(4-acetyloxy-3-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 70427218
(E)-3-(3-chloro-4-fluorophenyl)-N-(2-methylphenyl)prop-2-enamide
CID 8714064
methyl 3-[[(E)-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 43013639
(E)-3-(3-chloro-4-fluorophenyl)-N-(5-fluoro-2-methylphenyl)prop-2-enamide
CID 9097738
methyl 3-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]thiophene-2-carboxylate
CID 27805275
methyl 3-[[(E)-3-[2-(N-acetyl-2-fluoroanilino)-1,3-thiazol-4-yl]prop-2-enoyl]amino]thiophene-2-carboxylate
CID 55413155
methyl 4-[(E)-3-(2-chloro-4-fluoroanilino)-3-oxoprop-1-enyl]benzoate
CID 26693195
methyl 3-[3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoylamino]thiophene-2-carboxylate
CID 75866495
(E)-3-(3-chloro-4-fluorophenyl)-N-(2-ethyl-6-methylphenyl)prop-2-enamide
CID 8761699
(E)-3-(3-chloro-4-fluorophenyl)-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9480110
methyl 3-[(5-chloro-2-hydroxybenzoyl)amino]thiophene-2-carboxylate
CID 28881765

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate (CID 36670448) is methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)/C=C/c1ccc(F)c(Cl)c1.
What is the InChIKey of methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
The InChIKey is ADKUIZBCNHLGHX-HWKANZROSA-N. The full InChI is InChI=1S/C15H11ClFNO3S/c1-21-15(20)14-12(6-7-22-14)18-13(19)5-3-9-2-4-11(17)10(16)8-9/h2-8H,1H3,(H,18,19)/b5-3+.
What are the key properties of methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate?
methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate has a molecular weight of 339.78 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(E)-3-(3-chloro-4-fluorophenyl)prop-2-enoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 36670448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).