(Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one

C15H14N2O4S — CID 40526840

IUPAC(Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESCCOc1ccc(N/C=C\C(=O)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4S/c1-2-21-11-5-6-12(13(10-11)17(19)20)16-8-7-14(18)15-4-3-9-22-15/h3-10,16H,2H2,1H3/b8-7-
InChIKeyLUJUGUGTJLDHFK-FPLPWBNLSA-N
MW318.35 g/mol
LogP3.86
Rot. Bonds7

About (Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one

(Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one (PubChem CID 40526840) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is (Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one
PubChem CID40526840
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name(Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one
SMILESCCOc1ccc(N/C=C\C(=O)c2cccs2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14N2O4S/c1-2-21-11-5-6-12(13(10-11)17(19)20)16-8-7-14(18)15-4-3-9-22-15/h3-10,16H,2H2,1H3/b8-7-
InChIKeyLUJUGUGTJLDHFK-FPLPWBNLSA-N
XLogP3.86
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 53.86
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-ethoxy-2-nitrophenyl) thiophene-2-carboxylate
CID 118142253
4-(4-ethoxy-2-nitroanilino)-4-oxobut-2-enoate
CID 7175755
4-ethoxy-2-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 60781040
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
N-(4-ethoxy-2-nitrophenyl)pentanamide
CID 4295410
N-(4-ethoxy-2-nitrophenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 2933763
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
N-(4-ethoxy-2-nitrophenyl)-2-phenoxyacetamide
CID 2876934
N-(2-nitro-4-propoxyphenyl)-2-thiophen-2-ylacetamide
CID 110492997
(E)-3-(4-tert-butylphenyl)-N-(4-ethoxy-2-nitrophenyl)prop-2-enamide
CID 6027037

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of (Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one (CID 40526840) is (Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for (Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one is CCOc1ccc(N/C=C\C(=O)c2cccs2)c([N+](=O)[O-])c1.
What is the InChIKey of (Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one?
The InChIKey is LUJUGUGTJLDHFK-FPLPWBNLSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-2-21-11-5-6-12(13(10-11)17(19)20)16-8-7-14(18)15-4-3-9-22-15/h3-10,16H,2H2,1H3/b8-7-.
What are the key properties of (Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one?
(Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one has a molecular weight of 318.35 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-ethoxy-2-nitroanilino)-1-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 40526840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).