(2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate

C15H13NO5S — CID 8678423

IUPAC(2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCC(=O)c2cccs2)cc1
InChIInChI=1S/C15H13NO5S/c16-14(18)9-20-11-5-3-10(4-6-11)15(19)21-8-12(17)13-2-1-7-22-13/h1-7H,8-9H2,(H2,16,18)
InChIKeyARUCTASCLFBKBW-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.65
Rot. Bonds7

About (2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate

(2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate (PubChem CID 8678423) has the molecular formula C15H13NO5S and a molecular weight of 319.34 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate
PubChem CID8678423
Molecular FormulaC15H13NO5S
Molecular Weight319.34 g/mol
Exact Mass319.05
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate
SMILESNC(=O)COc1ccc(C(=O)OCC(=O)c2cccs2)cc1
InChIInChI=1S/C15H13NO5S/c16-14(18)9-20-11-5-3-10(4-6-11)15(19)21-8-12(17)13-2-1-7-22-13/h1-7H,8-9H2,(H2,16,18)
InChIKeyARUCTASCLFBKBW-UHFFFAOYSA-N
XLogP1.65
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-ethylphenoxy)-1-thiophen-2-ylethanone
CID 43412734
(2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate
CID 7968151
(2-oxo-2-thiophen-2-ylethyl) 4-(1,3-dithian-2-yl)benzoate
CID 8595075
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678570
4-(4-oxo-4-thiophen-2-ylbutoxy)benzamide
CID 62031014
(2-oxo-2-thiophen-2-ylethyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646710
2-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
(2-oxo-2-thiophen-2-ylethyl) 4-(azepan-1-ylsulfonyl)benzoate
CID 2557954
(2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate
CID 2549435
2-naphthalen-2-yloxy-1-thiophen-2-ylethanone
CID 43413543
2-[4-(2-oxo-2-thiophen-2-ylethoxy)phenyl]acetonitrile
CID 60624193
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678932

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate (CID 8678423) is (2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate is NC(=O)COc1ccc(C(=O)OCC(=O)c2cccs2)cc1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate?
The InChIKey is ARUCTASCLFBKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5S/c16-14(18)9-20-11-5-3-10(4-6-11)15(19)21-8-12(17)13-2-1-7-22-13/h1-7H,8-9H2,(H2,16,18).
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate?
(2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate has a molecular weight of 319.34 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate is sourced from PubChem (CID 8678423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).