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

C16H17N3O6S — CID 3432786

IUPAC[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)NCc1cccs1
InChIInChI=1S/C16H17N3O6S/c20-6-5-17-14-4-3-11(19(23)24)8-13(14)16(22)25-10-15(21)18-9-12-2-1-7-26-12/h1-4,7-8,17,20H,5-6,9-10H2,(H,18,21)
InChIKeyQOIOXCVSPRIGMT-UHFFFAOYSA-N
MW379.39 g/mol
LogP1.53
Rot. Bonds9

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

[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (PubChem CID 3432786) has the molecular formula C16H17N3O6S and a molecular weight of 379.39 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
PubChem CID3432786
Molecular FormulaC16H17N3O6S
Molecular Weight379.39 g/mol
Exact Mass379.08
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)NCc1cccs1
InChIInChI=1S/C16H17N3O6S/c20-6-5-17-14-4-3-11(19(23)24)8-13(14)16(22)25-10-15(21)18-9-12-2-1-7-26-12/h1-4,7-8,17,20H,5-6,9-10H2,(H,18,21)
InChIKeyQOIOXCVSPRIGMT-UHFFFAOYSA-N
XLogP1.53
TPSA130.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-ylmethylamino)ethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2409541
Ethyl 2-(4-morpholinyl)-5-[(2-thienylmethyl)amino]benzoate
CID 3162053
Ethyl 2-morpholin-4-yl-5-(2-thienylcarbonylamino)benzoate
CID 3163308
Ethyl 5-ethyl-2-[(2-morpholin-4-yl-5-nitrobenzoyl)amino]thiophene-3-carboxylate
CID 2876601
Methyl 2-(4-morpholinyl)-5-[(2-thienylmethyl)amino]benzoate
CID 666194
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)benzoate
CID 7602649
[2-[Butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 24818158
[2-Oxo-2-[2-(thiophene-2-carbonyl)hydrazinyl]ethyl] 2-(2-hydroxyethylamino)benzoate
CID 24979923
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-nitrobenzoate
CID 2364024
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-methyl-4-nitrobenzoate
CID 2364067
[2-Oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(methanesulfonamido)benzoate
CID 2471603
Methyl 2-morpholin-4-yl-5-(2-thienylcarbonylamino)benzoate
CID 2809855

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate (CID 3432786) is [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is O=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCCO)NCc1cccs1.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
The InChIKey is QOIOXCVSPRIGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6S/c20-6-5-17-14-4-3-11(19(23)24)8-13(14)16(22)25-10-15(21)18-9-12-2-1-7-26-12/h1-4,7-8,17,20H,5-6,9-10H2,(H,18,21).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate?
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate has a molecular weight of 379.39 g/mol, XLogP of 1.53, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-(2-hydroxyethylamino)-5-nitrobenzoate is sourced from PubChem (CID 3432786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).