ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate

C20H16FNO3S — CID 4173539

IUPACethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(F)cc2)sc2ccccc12
InChIInChI=1S/C20H16FNO3S/c1-2-25-20(24)18-15-5-3-4-6-16(15)26-19(18)22-17(23)12-9-13-7-10-14(21)11-8-13/h3-12H,2H2,1H3,(H,22,23)
InChIKeySDPIPZKYGONRKK-UHFFFAOYSA-N
MW369.42 g/mol
LogP4.87
Rot. Bonds5

About ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate

ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate (PubChem CID 4173539) has the molecular formula C20H16FNO3S and a molecular weight of 369.42 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
PubChem CID4173539
Molecular FormulaC20H16FNO3S
Molecular Weight369.42 g/mol
Exact Mass369.08
IUPAC Nameethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C=Cc2ccc(F)cc2)sc2ccccc12
InChIInChI=1S/C20H16FNO3S/c1-2-25-20(24)18-15-5-3-4-6-16(15)26-19(18)22-17(23)12-9-13-7-10-14(21)11-8-13/h3-12H,2H2,1H3,(H,22,23)
InChIKeySDPIPZKYGONRKK-UHFFFAOYSA-N
XLogP4.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 5083814
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6075714
ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 74908187
diethyl 5-[3-(4-fluorophenyl)prop-2-enoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 1106082
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
ethyl 2-[[(E)-3-(4-aminophenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)-5-methylthiophene-3-carboxylate
CID 84560416
butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 3408112
ethyl 4,5-dimethyl-2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]thiophene-3-carboxylate
CID 873850
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]benzoate
CID 724690
ethyl 4-ethyl-5-methyl-2-[3-(4-methylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 3338956
ethyl 5-carbamoyl-4-methyl-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 1219895

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate (CID 4173539) is ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C=Cc2ccc(F)cc2)sc2ccccc12.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
The InChIKey is SDPIPZKYGONRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FNO3S/c1-2-25-20(24)18-15-5-3-4-6-16(15)26-19(18)22-17(23)12-9-13-7-10-14(21)11-8-13/h3-12H,2H2,1H3,(H,22,23).
What are the key properties of ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 4.87, 5 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]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4173539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).