[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate

C14H11ClN2O5S — CID 2590084

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NCc1cccs1
InChIInChI=1S/C14H11ClN2O5S/c15-9-3-4-12(17(20)21)11(6-9)14(19)22-8-13(18)16-7-10-2-1-5-23-10/h1-6H,7-8H2,(H,16,18)
InChIKeyBLTOCTQMECHISR-UHFFFAOYSA-N
MW354.77 g/mol
LogP2.78
Rot. Bonds6

About [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate (PubChem CID 2590084) has the molecular formula C14H11ClN2O5S and a molecular weight of 354.77 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate
PubChem CID2590084
Molecular FormulaC14H11ClN2O5S
Molecular Weight354.77 g/mol
Exact Mass354.01
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate
SMILESO=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NCc1cccs1
InChIInChI=1S/C14H11ClN2O5S/c15-9-3-4-12(17(20)21)11(6-9)14(19)22-8-13(18)16-7-10-2-1-5-23-10/h1-6H,7-8H2,(H,16,18)
InChIKeyBLTOCTQMECHISR-UHFFFAOYSA-N
XLogP2.78
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-oxo-2-thiophen-2-ylethyl) 5-chloro-2-nitrobenzoate
CID 2602739
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-3,5-dichlorobenzoate
CID 2620415
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-nitrobenzoate
CID 7148954
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-chloro-4,5-difluorobenzoate
CID 2364701
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2,5-dichlorobenzoate
CID 7604407
[2-(2-nitroanilino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 7787430
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 2481072
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 5-chloro-2-nitrobenzoate
CID 8604071
[2-(ethoxycarbonylamino)-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2590130
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2,6-dichlorobenzoate
CID 2364548
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-nitrophenoxy)acetate
CID 2626600
2-(4-chloro-N-ethyl-2-nitroanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 9113455

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate (CID 2590084) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate is O=C(COC(=O)c1cc(Cl)ccc1[N+](=O)[O-])NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate?
The InChIKey is BLTOCTQMECHISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O5S/c15-9-3-4-12(17(20)21)11(6-9)14(19)22-8-13(18)16-7-10-2-1-5-23-10/h1-6H,7-8H2,(H,16,18).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate has a molecular weight of 354.77 g/mol, XLogP of 2.78, 6 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-ylmethylamino)ethyl] 5-chloro-2-nitrobenzoate is sourced from PubChem (CID 2590084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).