N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

C18H17N3O5S — CID 1115887

IUPACN-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1cccs1
InChIInChI=1S/C18H17N3O5S/c22-17(16-5-2-10-27-16)19-15(18(23)20-6-8-26-9-7-20)12-13-3-1-4-14(11-13)21(24)25/h1-5,10-12H,6-9H2,(H,19,22)/b15-12+
InChIKeyFPGQFXWDIVAUKC-NTCAYCPXSA-N
MW387.42 g/mol
LogP2.29
Rot. Bonds5

About N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide

N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (PubChem CID 1115887) has the molecular formula C18H17N3O5S and a molecular weight of 387.42 g/mol. Its IUPAC name is N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
PubChem CID1115887
Molecular FormulaC18H17N3O5S
Molecular Weight387.42 g/mol
Exact Mass387.09
IUPAC NameN-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide
SMILESO=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1cccs1
InChIInChI=1S/C18H17N3O5S/c22-17(16-5-2-10-27-16)19-15(18(23)20-6-8-26-9-7-20)12-13-3-1-4-14(11-13)21(24)25/h1-5,10-12H,6-9H2,(H,19,22)/b15-12+
InChIKeyFPGQFXWDIVAUKC-NTCAYCPXSA-N
XLogP2.29
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-(5-Nitro-1-benzothiophene-2-carbonyl)morpholine
CID 3523252
(4-Nitrophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 787265
N-{1-[(3-nitrophenyl)methylene]-2-oxo-2-piperidylethyl}-2-thienylcarboxamide
CID 1115889
Thiophene-2-carboxylic acid [2-(3-nitro-phenyl)-1-p-tolylcarbamoyl-vinyl]-amide
CID 5442636
N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3,5-dinitrobenzamide
CID 4158180
[4-(2-Fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl](thiophen-2-yl)methanone
CID 610572
N-[1-{[(3-methylphenyl)amino]carbonyl}-2-(3-nitrophenyl)vinyl]-2-thiophenecarboxamide
CID 1893706
N-[1-(Morpholine-4-carbonyl)-2-thiophen-2-yl-vinyl]-benzamide
CID 2262661
N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]-4-nitrobenzamide
CID 3416523
N-[2-(morpholin-4-yl)-2-(thiophen-2-yl)ethyl]-3-nitrobenzamide
CID 4596240
N-(4-{[2-(4-morpholinyl)-5-nitrobenzoyl]amino}phenyl)-2-thiophenecarboxamide
CID 4982458
4-chloro-N-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-nitrobenzamide
CID 5121986

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide (CID 1115887) is N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is O=C(N/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)N1CCOCC1)c1cccs1.
What is the InChIKey of N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
The InChIKey is FPGQFXWDIVAUKC-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H17N3O5S/c22-17(16-5-2-10-27-16)19-15(18(23)20-6-8-26-9-7-20)12-13-3-1-4-14(11-13)21(24)25/h1-5,10-12H,6-9H2,(H,19,22)/b15-12+.
What are the key properties of N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide?
N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide has a molecular weight of 387.42 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-morpholin-4-yl-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]thiophene-2-carboxamide is sourced from PubChem (CID 1115887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).