butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate

C22H19ClFNO3S — CID 6258611

IUPACbutyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)/C=C/c2c(F)cccc2Cl)sc2ccccc12
InChIInChI=1S/C22H19ClFNO3S/c1-2-3-13-28-22(27)20-15-7-4-5-10-18(15)29-21(20)25-19(26)12-11-14-16(23)8-6-9-17(14)24/h4-12H,2-3,13H2,1H3,(H,25,26)/b12-11+
InChIKeyNCPUGZFNNSHICS-VAWYXSNFSA-N
MW431.92 g/mol
LogP6.30
Rot. Bonds7

About butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate

butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 6258611) has the molecular formula C22H19ClFNO3S and a molecular weight of 431.92 g/mol. Its IUPAC name is butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID6258611
Molecular FormulaC22H19ClFNO3S
Molecular Weight431.92 g/mol
Exact Mass431.08
IUPAC Namebutyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCCCCOC(=O)c1c(NC(=O)/C=C/c2c(F)cccc2Cl)sc2ccccc12
InChIInChI=1S/C22H19ClFNO3S/c1-2-3-13-28-22(27)20-15-7-4-5-10-18(15)29-21(20)25-19(26)12-11-14-16(23)8-6-9-17(14)24/h4-12H,2-3,13H2,1H3,(H,25,26)/b12-11+
InChIKeyNCPUGZFNNSHICS-VAWYXSNFSA-N
XLogP6.30
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 56.30
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

butyl 2-[3-(3-chlorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 3408112
butyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 5083814
butyl 2-[(2,6-dichlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3379119
butyl 2-[[(E)-3-thiophen-2-ylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6006047
butyl 2-[(2-chlorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 5210854
butyl 2-[(2-fluorobenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 3637005
butyl 2-(2-methylpropanoylamino)-1-benzothiophene-3-carboxylate
CID 4085031
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-1-benzothiophene-3-carboxylate
CID 4173539
ethyl 2-[[(E)-3-phenylprop-2-enoyl]amino]-1-benzothiophene-3-carboxylate
CID 6278786
ethyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 6140381
butyl 2-[(5-chloro-2-methoxybenzoyl)amino]-1-benzothiophene-3-carboxylate
CID 4102103
butyl 2-[(9-chloro-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononanoyl)amino]-1-benzothiophene-3-carboxylate
CID 4085440

Frequently Asked Questions

What is the IUPAC name of butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate (CID 6258611) is butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate is CCCCOC(=O)c1c(NC(=O)/C=C/c2c(F)cccc2Cl)sc2ccccc12.
What is the InChIKey of butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is NCPUGZFNNSHICS-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H19ClFNO3S/c1-2-3-13-28-22(27)20-15-7-4-5-10-18(15)29-21(20)25-19(26)12-11-14-16(23)8-6-9-17(14)24/h4-12H,2-3,13H2,1H3,(H,25,26)/b12-11+.
What are the key properties of butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate?
butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 431.92 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 6258611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).