ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate

C22H18FNO3S — CID 4092991

IUPACethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C22H18FNO3S/c1-2-27-22(26)20-18(16-6-4-3-5-7-16)14-28-21(20)24-19(25)13-10-15-8-11-17(23)12-9-15/h3-14H,2H2,1H3,(H,24,25)
InChIKeyUOXOOFWMEQZYHD-UHFFFAOYSA-N
MW395.46 g/mol
LogP5.38
Rot. Bonds6

About ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 4092991) has the molecular formula C22H18FNO3S and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
PubChem CID4092991
Molecular FormulaC22H18FNO3S
Molecular Weight395.46 g/mol
Exact Mass395.10
IUPAC Nameethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C22H18FNO3S/c1-2-27-22(26)20-18(16-6-4-3-5-7-16)14-28-21(20)24-19(25)13-10-15-8-11-17(23)12-9-15/h3-14H,2H2,1H3,(H,24,25)
InChIKeyUOXOOFWMEQZYHD-UHFFFAOYSA-N
XLogP5.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(4-bromophenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4549887
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4170603
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 1183191
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]thiophene-3-carboxylate
CID 4153659
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5206684
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6300988
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4184724
ethyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 6140381
ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4302886

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate (CID 4092991) is ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is UOXOOFWMEQZYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO3S/c1-2-27-22(26)20-18(16-6-4-3-5-7-16)14-28-21(20)24-19(25)13-10-15-8-11-17(23)12-9-15/h3-14H,2H2,1H3,(H,24,25).
What are the key properties of ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4092991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).