[4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

C19H20FNO4S — CID 2483482

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO4S/c1-11-12(2)26-18(21-13(3)22)17(11)19(24)25-10-4-5-16(23)14-6-8-15(20)9-7-14/h6-9H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyTXMLVLWDOSLAEJ-UHFFFAOYSA-N
MW377.44 g/mol
LogP4.28
Rot. Bonds7

About [4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate

[4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2483482) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
PubChem CID2483482
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
SMILESCC(=O)Nc1sc(C)c(C)c1C(=O)OCCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO4S/c1-11-12(2)26-18(21-13(3)22)17(11)19(24)25-10-4-5-16(23)14-6-8-15(20)9-7-14/h6-9H,4-5,10H2,1-3H3,(H,21,22)
InChIKeyTXMLVLWDOSLAEJ-UHFFFAOYSA-N
XLogP4.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 18098380
2-[[4-(4-fluorophenyl)-4-oxobutanoyl]amino]-4,5-dimethylthiophene-3-carboxamide
CID 108807071
ethyl 2-[(4-fluorophenyl)carbamothioylamino]-4,5-dimethylthiophene-3-carboxylate
CID 8728440
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483299
(2,5-dimethylphenyl)methyl 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483445
ethyl 2-[[2-(4-fluorophenyl)sulfanylacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 7546117
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483554
ethyl 2-[(3,5-difluorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 26902176
[2-(4-acetamidoanilino)-2-oxoethyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate
CID 2483644
[4-(4-fluorophenyl)-4-oxobutyl] 2-methyl-5-methylsulfonylbenzoate
CID 7849743
methyl 2-[4-(4-fluorophenyl)sulfonylbutanoylamino]-4,5-dimethylthiophene-3-carboxylate
CID 41274567
ethyl 2-[(4-chlorobenzoyl)amino]-4,5-dimethylthiophene-3-carboxylate
CID 587143

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate (CID 2483482) is [4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is CC(=O)Nc1sc(C)c(C)c1C(=O)OCCCC(=O)c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is TXMLVLWDOSLAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-11-12(2)26-18(21-13(3)22)17(11)19(24)25-10-4-5-16(23)14-6-8-15(20)9-7-14/h6-9H,4-5,10H2,1-3H3,(H,21,22).
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate?
[4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 377.44 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 2-acetamido-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2483482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).