4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide

C15H15N3O4S — CID 4968204

IUPAC4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1cccs1
InChIInChI=1S/C15H15N3O4S/c19-14(17-10-13-2-1-9-23-13)7-8-16-15(20)11-3-5-12(6-4-11)18(21)22/h1-6,9H,7-8,10H2,(H,16,20)(H,17,19)
InChIKeyVCSKOTDKESCQAI-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.09
Rot. Bonds7

About 4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide

4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide (PubChem CID 4968204) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide
PubChem CID4968204
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide
SMILESO=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1cccs1
InChIInChI=1S/C15H15N3O4S/c19-14(17-10-13-2-1-9-23-13)7-8-16-15(20)11-3-5-12(6-4-11)18(21)22/h1-6,9H,7-8,10H2,(H,16,20)(H,17,19)
InChIKeyVCSKOTDKESCQAI-UHFFFAOYSA-N
XLogP2.09
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(Thiophen-2-ylacetyl)amino]benzamide
CID 670145
N-[4-(piperidine-1-carbonyl)phenyl]thiophene-2-carboxamide
CID 761867
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
N'-(4-nitrobenzoyl)-2-thiophenecarbohydrazide
CID 3097507
(4-Nitrophenyl)-[4-(thiophene-2-carbonyl)piperazin-1-yl]methanone
CID 787265
N-{1-[(3-nitrophenyl)methylene]-2-oxo-2-piperidylethyl}-2-thienylcarboxamide
CID 1115889
4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 844960
6-(4-Nitrophenyl)-2-oxo-4-(thiophen-2-yl)-1,2-dihydropyridine-3-carbonitrile (4f)
CID 78293720
N-(2-methyl-5-nitrophenyl)thiophene-2-carboxamide
CID 765272
3-(4-nitrophenyl)-N-(2-thienylmethyl)acrylamide
CID 897305

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide?
The IUPAC name of 4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide (CID 4968204) is 4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide.
What is the SMILES notation for 4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide?
The canonical SMILES for 4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide is O=C(CCNC(=O)c1ccc([N+](=O)[O-])cc1)NCc1cccs1.
What is the InChIKey of 4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide?
The InChIKey is VCSKOTDKESCQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c19-14(17-10-13-2-1-9-23-13)7-8-16-15(20)11-3-5-12(6-4-11)18(21)22/h1-6,9H,7-8,10H2,(H,16,20)(H,17,19).
What are the key properties of 4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide?
4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide has a molecular weight of 333.37 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[3-oxo-3-(thiophen-2-ylmethylamino)propyl]benzamide is sourced from PubChem (CID 4968204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).