N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide

C17H19N3O4S — CID 3416523

IUPACN-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide
SMILESO=C(NCC(c1cccs1)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O4S/c21-17(13-3-5-14(6-4-13)20(22)23)18-12-15(16-2-1-11-25-16)19-7-9-24-10-8-19/h1-6,11,15H,7-10,12H2,(H,18,21)
InChIKeyFQTAYHOKDSJRSL-UHFFFAOYSA-N
MW361.42 g/mol
LogP2.46
Rot. Bonds6

About N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide

N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide (PubChem CID 3416523) has the molecular formula C17H19N3O4S and a molecular weight of 361.42 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide
PubChem CID3416523
Molecular FormulaC17H19N3O4S
Molecular Weight361.42 g/mol
Exact Mass361.11
IUPAC NameN-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide
SMILESO=C(NCC(c1cccs1)N1CCOCC1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H19N3O4S/c21-17(13-3-5-14(6-4-13)20(22)23)18-12-15(16-2-1-11-25-16)19-7-9-24-10-8-19/h1-6,11,15H,7-10,12H2,(H,18,21)
InChIKeyFQTAYHOKDSJRSL-UHFFFAOYSA-N
XLogP2.46
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 52.46
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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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide?
The IUPAC name of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide (CID 3416523) is N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide.
What is the SMILES notation for N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide?
The canonical SMILES for N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide is O=C(NCC(c1cccs1)N1CCOCC1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide?
The InChIKey is FQTAYHOKDSJRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O4S/c21-17(13-3-5-14(6-4-13)20(22)23)18-12-15(16-2-1-11-25-16)19-7-9-24-10-8-19/h1-6,11,15H,7-10,12H2,(H,18,21).
What are the key properties of N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide?
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide has a molecular weight of 361.42 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide is sourced from PubChem (CID 3416523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).