(E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

C15H14N2O3S — CID 6379206

IUPAC(E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCc1cc(C)cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C15H14N2O3S/c1-10-7-11(2)9-12(8-10)16-14(18)5-3-13-4-6-15(21-13)17(19)20/h3-9H,1-2H3,(H,16,18)/b5-3+
InChIKeyIAIBLICIGSHEOL-HWKANZROSA-N
MW302.36 g/mol
LogP3.93
Rot. Bonds4

About (E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide

(E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 6379206) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is (E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID6379206
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name(E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCc1cc(C)cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C15H14N2O3S/c1-10-7-11(2)9-12(8-10)16-14(18)5-3-13-4-6-15(21-13)17(19)20/h3-9H,1-2H3,(H,16,18)/b5-3+
InChIKeyIAIBLICIGSHEOL-HWKANZROSA-N
XLogP3.93
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 6379206) is (E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is Cc1cc(C)cc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of (E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is IAIBLICIGSHEOL-HWKANZROSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-10-7-11(2)9-12(8-10)16-14(18)5-3-13-4-6-15(21-13)17(19)20/h3-9H,1-2H3,(H,16,18)/b5-3+.
What are the key properties of (E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
(E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 302.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,5-dimethylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 6379206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).