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

C22H20FNO3S — CID 5083814

IUPACbutyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)C=Cc2ccc(F)cc2)sc2ccccc12
InChIInChI=1S/C22H20FNO3S/c1-2-3-14-27-22(26)20-17-6-4-5-7-18(17)28-21(20)24-19(25)13-10-15-8-11-16(23)12-9-15/h4-13H,2-3,14H2,1H3,(H,24,25)
InChIKeyKZQFJKJGGJXGKA-UHFFFAOYSA-N
MW397.47 g/mol
LogP5.65
Rot. Bonds7

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

butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate (PubChem CID 5083814) has the molecular formula C22H20FNO3S and a molecular weight of 397.47 g/mol. Its IUPAC name is butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
PubChem CID5083814
Molecular FormulaC22H20FNO3S
Molecular Weight397.47 g/mol
Exact Mass397.11
IUPAC Namebutyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)C=Cc2ccc(F)cc2)sc2ccccc12
InChIInChI=1S/C22H20FNO3S/c1-2-3-14-27-22(26)20-17-6-4-5-7-18(17)28-21(20)24-19(25)13-10-15-8-11-16(23)12-9-15/h4-13H,2-3,14H2,1H3,(H,24,25)
InChIKeyKZQFJKJGGJXGKA-UHFFFAOYSA-N
XLogP5.65
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 4173539
butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 3408112
butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6006047
butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6258611
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6075714
butyl 2-[(2-fluorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3637005
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
ethyl 2-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 74908187
butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3379119
butyl 2-[(4-methylbenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102102
butyl 2-(thiophene-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 4175884

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate (CID 5083814) is butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)C=Cc2ccc(F)cc2)sc2ccccc12.
What is the InChIKey of butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
The InChIKey is KZQFJKJGGJXGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO3S/c1-2-3-14-27-22(26)20-17-6-4-5-7-18(17)28-21(20)24-19(25)13-10-15-8-11-16(23)12-9-15/h4-13H,2-3,14H2,1H3,(H,24,25).
What are the key properties of butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate?
butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5083814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).