(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile

C17H15N3O3S — CID 6288833

IUPAC(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C17H15N3O3S/c18-12-14(17-2-1-9-24-17)10-13-3-4-15(16(11-13)20(21)22)19-5-7-23-8-6-19/h1-4,9-11H,5-8H2/b14-10+
InChIKeyMAVPWXZBXORPJP-GXDHUFHOSA-N
MW341.39 g/mol
LogP3.56
Rot. Bonds4

About (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile

(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile (PubChem CID 6288833) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
PubChem CID6288833
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccs1
InChIInChI=1S/C17H15N3O3S/c18-12-14(17-2-1-9-24-17)10-13-3-4-15(16(11-13)20(21)22)19-5-7-23-8-6-19/h1-4,9-11H,5-8H2/b14-10+
InChIKeyMAVPWXZBXORPJP-GXDHUFHOSA-N
XLogP3.56
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', '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

(Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile
CID 6282774
2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide
CID 2869551
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
(E)-2-(1H-benzimidazol-2-yl)-3-(3-nitro-4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 6010230
(Z)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enamide
CID 21382822
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
(E)-3-(3,4-dichlorophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 5378071
2-[[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]oxymethyl]benzonitrile
CID 26675986
5-amino-3-[(Z)-1-cyano-2-(3-nitro-4-piperidin-1-ylphenyl)ethenyl]-1-phenylpyrazole-4-carbonitrile
CID 5286607
(Z)-3-[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2-thiophen-2-ylprop-2-enenitrile
CID 11561380
2-morpholin-4-yl-5-(thiophene-2-carbonylamino)benzoic acid
CID 783853
5-[(4-morpholin-4-yl-3-nitrophenyl)methylidene]imidazolidine-2,4-dione
CID 4159725

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile (CID 6288833) is (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile is N#C/C(=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1)c1cccs1.
What is the InChIKey of (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile?
The InChIKey is MAVPWXZBXORPJP-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H15N3O3S/c18-12-14(17-2-1-9-24-17)10-13-3-4-15(16(11-13)20(21)22)19-5-7-23-8-6-19/h1-4,9-11H,5-8H2/b14-10+.
What are the key properties of (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile?
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile has a molecular weight of 341.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile is sourced from PubChem (CID 6288833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).