(2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate

C13H10ClNO3S — CID 7968151

IUPAC(2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)c2cccs2)ccc1Cl
InChIInChI=1S/C13H10ClNO3S/c14-9-4-3-8(6-10(9)15)13(17)18-7-11(16)12-2-1-5-19-12/h1-6H,7,15H2
InChIKeyYJDVDHVNDYYJQP-UHFFFAOYSA-N
MW295.75 g/mol
LogP3.02
Rot. Bonds4

About (2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate

(2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate (PubChem CID 7968151) has the molecular formula C13H10ClNO3S and a molecular weight of 295.75 g/mol. Its IUPAC name is (2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name(2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate
PubChem CID7968151
Molecular FormulaC13H10ClNO3S
Molecular Weight295.75 g/mol
Exact Mass295.01
IUPAC Name(2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)c2cccs2)ccc1Cl
InChIInChI=1S/C13H10ClNO3S/c14-9-4-3-8(6-10(9)15)13(17)18-7-11(16)12-2-1-5-19-12/h1-6H,7,15H2
InChIKeyYJDVDHVNDYYJQP-UHFFFAOYSA-N
XLogP3.02
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.75
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl] 3-amino-4-chlorobenzoate
CID 8509538
(2-oxo-2-thiophen-2-ylethyl) 4-(2-amino-2-oxoethoxy)benzoate
CID 8678423
(3,3-dimethyl-2-oxobutyl) 3-amino-4-chlorobenzoate
CID 7764951
[2-(dimethylamino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968005
1-(3-amino-4-chlorophenyl)-3-thiophen-2-ylpropan-1-one
CID 116552251
(2-oxo-2-thiophen-2-ylethyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524418
(2-oxo-2-thiophen-2-ylethyl) 4-(methylamino)-3-nitrobenzoate
CID 7650960
[3-[(3-amino-4-chlorobenzoyl)oxymethyl]phenyl]methyl 3-amino-4-chlorobenzoate
CID 16578140
(2-oxo-2-thiophen-2-ylethyl) (2S)-2-methyl-1-methylsulfonyl-2,3-dihydroindole-5-carboxylate
CID 9064099
(2-oxo-2-thiophen-2-ylethyl) 4-ethoxy-3-nitrobenzoate
CID 9390793
[2-(1-adamantyl)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7764773
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524911

Frequently Asked Questions

What is the IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate?
The IUPAC name of (2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate (CID 7968151) is (2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate.
What is the SMILES notation for (2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate?
The canonical SMILES for (2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)c2cccs2)ccc1Cl.
What is the InChIKey of (2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate?
The InChIKey is YJDVDHVNDYYJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3S/c14-9-4-3-8(6-10(9)15)13(17)18-7-11(16)12-2-1-5-19-12/h1-6H,7,15H2.
What are the key properties of (2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate?
(2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate has a molecular weight of 295.75 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-2-thiophen-2-ylethyl) 3-amino-4-chlorobenzoate is sourced from PubChem (CID 7968151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).