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

C18H21N3O4S — CID 24817946

IUPAC3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-13-11-14(4-5-15(13)21(23)24)18(22)19-12-16(17-3-2-10-26-17)20-6-8-25-9-7-20/h2-5,10-11,16H,6-9,12H2,1H3,(H,19,22)
InChIKeyTVNKMJDYFWHEPU-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.77
Rot. Bonds6

About 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide

3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide (PubChem CID 24817946) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide.

Molecular Properties

Compound Name3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide
PubChem CID24817946
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H21N3O4S/c1-13-11-14(4-5-15(13)21(23)24)18(22)19-12-16(17-3-2-10-26-17)20-6-8-25-9-7-20/h2-5,10-11,16H,6-9,12H2,1H3,(H,19,22)
InChIKeyTVNKMJDYFWHEPU-UHFFFAOYSA-N
XLogP2.77
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.77
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'}

Analyze 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide?
The IUPAC name of 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide (CID 24817946) is 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide.
What is the SMILES notation for 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide?
The canonical SMILES for 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide is Cc1cc(C(=O)NCC(c2cccs2)N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide?
The InChIKey is TVNKMJDYFWHEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-13-11-14(4-5-15(13)21(23)24)18(22)19-12-16(17-3-2-10-26-17)20-6-8-25-9-7-20/h2-5,10-11,16H,6-9,12H2,1H3,(H,19,22).
What are the key properties of 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide?
3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide has a molecular weight of 375.45 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-4-nitrobenzamide is sourced from PubChem (CID 24817946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).