[2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate

C15H12ClNO5S — CID 22107811

IUPAC[2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESCC(=O)Nc1cc(C(=O)COC(=O)c2ccc(Cl)s2)ccc1O
InChIInChI=1S/C15H12ClNO5S/c1-8(18)17-10-6-9(2-3-11(10)19)12(20)7-22-15(21)13-4-5-14(16)23-13/h2-6,19H,7H2,1H3,(H,17,18)
InChIKeyZVUQCIVGPJQVCB-UHFFFAOYSA-N
MW353.78 g/mol
LogP3.11
Rot. Bonds5

About [2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate

[2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate (PubChem CID 22107811) has the molecular formula C15H12ClNO5S and a molecular weight of 353.78 g/mol. Its IUPAC name is [2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
PubChem CID22107811
Molecular FormulaC15H12ClNO5S
Molecular Weight353.78 g/mol
Exact Mass353.01
IUPAC Name[2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
SMILESCC(=O)Nc1cc(C(=O)COC(=O)c2ccc(Cl)s2)ccc1O
InChIInChI=1S/C15H12ClNO5S/c1-8(18)17-10-6-9(2-3-11(10)19)12(20)7-22-15(21)13-4-5-14(16)23-13/h2-6,19H,7H2,1H3,(H,17,18)
InChIKeyZVUQCIVGPJQVCB-UHFFFAOYSA-N
XLogP3.11
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.78
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146473
N-[5-(2-chloroacetyl)-2-hydroxyphenyl]acetamide
CID 7131311
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-hydroxybenzoate
CID 2680051
[2-oxo-2-(4-propoxycarbonylanilino)ethyl] 5-chlorothiophene-2-carboxylate
CID 7146518
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146845
[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146937
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 31653610
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146864
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-methoxybenzoate
CID 2097878
[2-[5-[2-(methanesulfonamido)ethyl]thiophen-2-yl]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 55448822
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146879
1-(5-chlorothiophen-2-yl)butane-1,3-dione
CID 43439048

Frequently Asked Questions

What is the IUPAC name of [2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The IUPAC name of [2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate (CID 22107811) is [2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate.
What is the SMILES notation for [2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The canonical SMILES for [2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate is CC(=O)Nc1cc(C(=O)COC(=O)c2ccc(Cl)s2)ccc1O.
What is the InChIKey of [2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
The InChIKey is ZVUQCIVGPJQVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO5S/c1-8(18)17-10-6-9(2-3-11(10)19)12(20)7-22-15(21)13-4-5-14(16)23-13/h2-6,19H,7H2,1H3,(H,17,18).
What are the key properties of [2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate?
[2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate has a molecular weight of 353.78 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetamido-4-hydroxyphenyl)-2-oxoethyl] 5-chlorothiophene-2-carboxylate is sourced from PubChem (CID 22107811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).