3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide

C21H17N3O5S — CID 2867459

IUPAC3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide
SMILESCC(=O)c1cc(C(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)sc1Nc1ccccc1
InChIInChI=1S/C21H17N3O5S/c1-13(25)17-11-19(30-21(17)23-14-5-3-2-4-6-14)18(26)12-20(27)22-15-7-9-16(10-8-15)24(28)29/h2-11,23H,12H2,1H3,(H,22,27)
InChIKeyGOXHREUMAKFLNB-UHFFFAOYSA-N
MW423.45 g/mol
LogP4.81
Rot. Bonds8

About 3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide

3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide (PubChem CID 2867459) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide
PubChem CID2867459
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide
SMILESCC(=O)c1cc(C(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)sc1Nc1ccccc1
InChIInChI=1S/C21H17N3O5S/c1-13(25)17-11-19(30-21(17)23-14-5-3-2-4-6-14)18(26)12-20(27)22-15-7-9-16(10-8-15)24(28)29/h2-11,23H,12H2,1H3,(H,22,27)
InChIKeyGOXHREUMAKFLNB-UHFFFAOYSA-N
XLogP4.81
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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 3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide?
The IUPAC name of 3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide (CID 2867459) is 3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide.
What is the SMILES notation for 3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide?
The canonical SMILES for 3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide is CC(=O)c1cc(C(=O)CC(=O)Nc2ccc([N+](=O)[O-])cc2)sc1Nc1ccccc1.
What is the InChIKey of 3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide?
The InChIKey is GOXHREUMAKFLNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-13(25)17-11-19(30-21(17)23-14-5-3-2-4-6-14)18(26)12-20(27)22-15-7-9-16(10-8-15)24(28)29/h2-11,23H,12H2,1H3,(H,22,27).
What are the key properties of 3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide?
3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide has a molecular weight of 423.45 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetyl-5-anilinothiophen-2-yl)-N-(4-nitrophenyl)-3-oxopropanamide is sourced from PubChem (CID 2867459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).