(4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate

C17H17NO4S — CID 7842385

IUPAC(4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCCCC(=O)c2cccs2)c1
InChIInChI=1S/C17H17NO4S/c1-12(19)18-14-6-2-5-13(11-14)17(21)22-9-3-7-15(20)16-8-4-10-23-16/h2,4-6,8,10-11H,3,7,9H2,1H3,(H,18,19)
InChIKeyQIOJJOSJKYGQJK-UHFFFAOYSA-N
MW331.39 g/mol
LogP3.53
Rot. Bonds7

About (4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate

(4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate (PubChem CID 7842385) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is (4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate.

Molecular Properties

Compound Name(4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate
PubChem CID7842385
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name(4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate
SMILESCC(=O)Nc1cccc(C(=O)OCCCC(=O)c2cccs2)c1
InChIInChI=1S/C17H17NO4S/c1-12(19)18-14-6-2-5-13(11-14)17(21)22-9-3-7-15(20)16-8-4-10-23-16/h2,4-6,8,10-11H,3,7,9H2,1H3,(H,18,19)
InChIKeyQIOJJOSJKYGQJK-UHFFFAOYSA-N
XLogP3.53
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.53
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

N-[3-(4-oxo-4-thiophen-2-ylbutoxy)phenyl]acetamide
CID 62030071
(4-oxo-4-thiophen-2-ylbutyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8647141
2-(4-ethoxyphenoxy)ethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492050
(4-oxo-4-thiophen-2-ylbutyl) 3-piperidin-1-ylsulfonylbenzoate
CID 7700197
ethyl 3-acetamidobenzoate
CID 700589
2-(4-methoxyphenyl)ethyl 3-(thiophene-2-carbonylamino)benzoate
CID 7492077
3-(4-fluorophenoxy)propyl 3-acetamidobenzoate
CID 7418041
N-ethyl-3-[(4-oxo-4-thiophen-2-ylbutanoyl)amino]benzamide
CID 17470169
2-(propylamino)ethyl 3-acetamidobenzoate
CID 82532761
[(2S)-1-amino-1-oxopropan-2-yl] 3-(thiophene-2-carbonylamino)benzoate
CID 8597716
methyl 3-[2-(thiophene-2-carbonylamino)propanoylamino]benzoate
CID 134055695
[2-(2-acetylanilino)-2-oxoethyl] 3-(thiophene-2-carbonylamino)benzoate
CID 30817856

Frequently Asked Questions

What is the IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate?
The IUPAC name of (4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate (CID 7842385) is (4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate.
What is the SMILES notation for (4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate?
The canonical SMILES for (4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate is CC(=O)Nc1cccc(C(=O)OCCCC(=O)c2cccs2)c1.
What is the InChIKey of (4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate?
The InChIKey is QIOJJOSJKYGQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c1-12(19)18-14-6-2-5-13(11-14)17(21)22-9-3-7-15(20)16-8-4-10-23-16/h2,4-6,8,10-11H,3,7,9H2,1H3,(H,18,19).
What are the key properties of (4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate?
(4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate has a molecular weight of 331.39 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-4-thiophen-2-ylbutyl) 3-acetamidobenzoate is sourced from PubChem (CID 7842385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).