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

C15H12N2O4S — CID 6048888

IUPAC(E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C15H12N2O4S/c1-10(18)11-3-2-4-12(9-11)16-14(19)7-5-13-6-8-15(22-13)17(20)21/h2-9H,1H3,(H,16,19)/b7-5+
InChIKeyZBMKFQQSUVDSDW-FNORWQNLSA-N
MW316.34 g/mol
LogP3.51
Rot. Bonds5

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

(E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (PubChem CID 6048888) has the molecular formula C15H12N2O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is (E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
PubChem CID6048888
Molecular FormulaC15H12N2O4S
Molecular Weight316.34 g/mol
Exact Mass316.05
IUPAC Name(E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide
SMILESCC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1
InChIInChI=1S/C15H12N2O4S/c1-10(18)11-3-2-4-12(9-11)16-14(19)7-5-13-6-8-15(22-13)17(20)21/h2-9H,1H3,(H,16,19)/b7-5+
InChIKeyZBMKFQQSUVDSDW-FNORWQNLSA-N
XLogP3.51
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

6-Methyl-2-(3-nitrobenzamido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2853935
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CID 573780
N-(4-methyl-3-nitrophenyl)-2-thienylcarboxamide
CID 839302
N-(3-nitrophenyl)-5-propylthiophene-3-carboxamide
CID 1245285
5-nitro-N-propyl-1-benzothiophene-2-carboxamide
CID 2765915
4,5-dimethyl-N-(2-methyl-4-nitrophenyl)thiophene-3-carboxamide
CID 2971457
N-(3-fluoro-4-methylphenyl)-4-oxo-4-thiophen-2-ylbutanamide
CID 4790904
4-[4-Oxo-4-(thiophen-2-yl)butanamido]benzamide
CID 9441864
2-({3-Nitro-4-methylbenzoyl}amino)-5-methyl-4-phenylthiophene-3-carboxamide
CID 1014820
4-(4-Tert-butylphenyl)-2-({3-nitrobenzoyl}amino)-5-methylthiophene-3-carboxamide
CID 1225264
Thiophene-2-carboxylic acid [2-(3-nitro-phenyl)-1-p-tolylcarbamoyl-vinyl]-amide
CID 5442636
N-(2-methyl-4-nitrophenyl)-3-(2-thienyl)acrylamide
CID 5736817

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide (CID 6048888) is (E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is CC(=O)c1cccc(NC(=O)/C=C/c2ccc([N+](=O)[O-])s2)c1.
What is the InChIKey of (E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
The InChIKey is ZBMKFQQSUVDSDW-FNORWQNLSA-N. The full InChI is InChI=1S/C15H12N2O4S/c1-10(18)11-3-2-4-12(9-11)16-14(19)7-5-13-6-8-15(22-13)17(20)21/h2-9H,1H3,(H,16,19)/b7-5+.
What are the key properties of (E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide?
(E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide has a molecular weight of 316.34 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-acetylphenyl)-3-(5-nitrothiophen-2-yl)prop-2-enamide is sourced from PubChem (CID 6048888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).