(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate

C19H13NO5S2 — CID 126188006

IUPAC(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C19H13NO5S2/c21-16(18-6-3-11-26-18)12-25-19(22)15-4-1-2-5-17(15)27-14-9-7-13(8-10-14)20(23)24/h1-11H,12H2
InChIKeyDADQYJMZBGAYIQ-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.85
Rot. Bonds7

About (2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate

(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate (PubChem CID 126188006) has the molecular formula C19H13NO5S2 and a molecular weight of 399.45 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate
PubChem CID126188006
Molecular FormulaC19H13NO5S2
Molecular Weight399.45 g/mol
Exact Mass399.02
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1)c1cccs1
InChIInChI=1S/C19H13NO5S2/c21-16(18-6-3-11-26-18)12-25-19(22)15-4-1-2-5-17(15)27-14-9-7-13(8-10-14)20(23)24/h1-11H,12H2
InChIKeyDADQYJMZBGAYIQ-UHFFFAOYSA-N
XLogP4.85
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylbenzoate
CID 4100217
[4-(4-nitrophenoxy)phenyl]methyl 2-(4-nitrophenyl)sulfanylbenzoate
CID 126182739
(2-oxo-2-thiophen-2-ylethyl) 3-methyl-2-nitrobenzoate
CID 7234096
2-(4-nitrophenoxy)-1-thiophen-2-ylethanone
CID 60625574
(2-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate
CID 2602739
4-(4-nitrophenyl)sulfanyl-1-thiophen-2-ylbutan-1-one
CID 43793889
[2-(3-nitrophenyl)-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 1352975
2-(4-nitrophenyl)sulfinyl-1-thiophen-2-ylethanone
CID 64640924
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-3-methylbenzoate
CID 7840644
[2-(4-nitrophenyl)sulfanylphenyl]-pyrrolidin-1-ylmethanone
CID 2976913
(2-oxo-2-thiophen-2-ylethyl) 2-(2-phenoxyethoxy)benzoate
CID 2549435
2-(4-nitrophenyl)sulfanylthiophene
CID 51063980

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate (CID 126188006) is (2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate is O=C(COC(=O)c1ccccc1Sc1ccc([N+](=O)[O-])cc1)c1cccs1.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate?
The InChIKey is DADQYJMZBGAYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13NO5S2/c21-16(18-6-3-11-26-18)12-25-19(22)15-4-1-2-5-17(15)27-14-9-7-13(8-10-14)20(23)24/h1-11H,12H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate?
(2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate has a molecular weight of 399.45 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 2-(4-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 126188006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).