(E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

C14H11N3O6S — CID 6177399

IUPAC(E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H11N3O6S/c1-23-12-8-9(16(19)20)2-5-11(12)15-13(18)6-3-10-4-7-14(24-10)17(21)22/h2-8H,1H3,(H,15,18)/b6-3+
InChIKeyUDAXLGTYMGXJIE-ZZXKWVIFSA-N
MW349.32 g/mol
LogP3.22
Rot. Bonds6

About (E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

(E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 6177399) has the molecular formula C14H11N3O6S and a molecular weight of 349.32 g/mol. Its IUPAC name is (E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID6177399
Molecular FormulaC14H11N3O6S
Molecular Weight349.32 g/mol
Exact Mass349.04
IUPAC Name(E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])s1
InChIInChI=1S/C14H11N3O6S/c1-23-12-8-9(16(19)20)2-5-11(12)15-13(18)6-3-10-4-7-14(24-10)17(21)22/h2-8H,1H3,(H,15,18)/b6-3+
InChIKeyUDAXLGTYMGXJIE-ZZXKWVIFSA-N
XLogP3.22
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 6177399) is (E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is COc1cc([N+](=O)[O-])ccc1NC(=O)/C=C/c1ccc([N+](=O)[O-])s1.
What is the InChIKey of (E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is UDAXLGTYMGXJIE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H11N3O6S/c1-23-12-8-9(16(19)20)2-5-11(12)15-13(18)6-3-10-4-7-14(24-10)17(21)22/h2-8H,1H3,(H,15,18)/b6-3+.
What are the key properties of (E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
(E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 349.32 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methoxy-4-nitrophenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 6177399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).