(E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide

C20H21N3O3S — CID 49004967

IUPAC(E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccccc1CN1CCSCC1
InChIInChI=1S/C20H21N3O3S/c24-20(10-9-16-5-2-4-8-19(16)23(25)26)21-18-7-3-1-6-17(18)15-22-11-13-27-14-12-22/h1-10H,11-15H2,(H,21,24)/b10-9+
InChIKeyCJWXPTBRCLUITH-MDZDMXLPSA-N
MW383.47 g/mol
LogP3.80
Rot. Bonds6

About (E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide

(E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide (PubChem CID 49004967) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is (E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
PubChem CID49004967
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name(E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccccc1CN1CCSCC1
InChIInChI=1S/C20H21N3O3S/c24-20(10-9-16-5-2-4-8-19(16)23(25)26)21-18-7-3-1-6-17(18)15-22-11-13-27-14-12-22/h1-10H,11-15H2,(H,21,24)/b10-9+
InChIKeyCJWXPTBRCLUITH-MDZDMXLPSA-N
XLogP3.80
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 18190173
N-(2-acetylphenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 73449712
N-(2-bromophenyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4049212
2-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]benzamide
CID 6014839
2-nitro-N-[2-(thiomorpholin-4-ylmethyl)phenyl]cyclopropane-1-carboxamide
CID 49004301
4-(4-nitroanilino)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide
CID 49057838
(E)-3-(2-nitrophenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 26881562
2-(4-nitrophenyl)sulfanyl-N-[2-(thiomorpholin-4-ylmethyl)phenyl]propanamide
CID 47086703
(E)-N-[2-(difluoromethoxy)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 17395073
(E)-3-(2-nitrophenyl)-N-(2-pyridin-4-ylphenyl)prop-2-enamide
CID 166201662
N-benzyl-2-[3-(2-nitrophenyl)prop-2-enoylamino]benzamide
CID 3319172
4-amino-N-[2-(thiomorpholin-4-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119869740

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide (CID 49004967) is (E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccccc1CN1CCSCC1.
What is the InChIKey of (E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is CJWXPTBRCLUITH-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H21N3O3S/c24-20(10-9-16-5-2-4-8-19(16)23(25)26)21-18-7-3-1-6-17(18)15-22-11-13-27-14-12-22/h1-10H,11-15H2,(H,21,24)/b10-9+.
What are the key properties of (E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide?
(E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 383.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-nitrophenyl)-N-[2-(thiomorpholin-4-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 49004967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).