2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide

C15H17N3O3S2 — CID 24532862

IUPAC2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCCSCc1ccsc1
InChIInChI=1S/C15H17N3O3S2/c1-16-14-3-2-12(18(20)21)8-13(14)15(19)17-5-7-23-10-11-4-6-22-9-11/h2-4,6,8-9,16H,5,7,10H2,1H3,(H,17,19)
InChIKeyBZQACYRLNUIMNN-UHFFFAOYSA-N
MW351.45 g/mol
LogP3.36
Rot. Bonds8

About 2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide

2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide (PubChem CID 24532862) has the molecular formula C15H17N3O3S2 and a molecular weight of 351.45 g/mol. Its IUPAC name is 2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide
PubChem CID24532862
Molecular FormulaC15H17N3O3S2
Molecular Weight351.45 g/mol
Exact Mass351.07
IUPAC Name2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)NCCSCc1ccsc1
InChIInChI=1S/C15H17N3O3S2/c1-16-14-3-2-12(18(20)21)8-13(14)15(19)17-5-7-23-10-11-4-6-22-9-11/h2-4,6,8-9,16H,5,7,10H2,1H3,(H,17,19)
InChIKeyBZQACYRLNUIMNN-UHFFFAOYSA-N
XLogP3.36
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3-methoxypropyl)-2-(methylamino)-5-nitrobenzamide
CID 35513765
2-(methylamino)-N-(2-methylsulfinylethyl)-5-nitrobenzamide
CID 115616666
2-(methylamino)-N-(3-methylsulfinylbutyl)-5-nitrobenzamide
CID 115729431
N-(3-cyclopropylpropyl)-2-(methylamino)-5-nitrobenzamide
CID 115635942
2-(methylamino)-5-nitro-N-(1,3-thiazol-2-ylmethyl)benzamide
CID 60972399
N-[[4-(methoxymethyl)phenyl]methyl]-2-(methylamino)-5-nitrobenzamide
CID 46415800
2-(methylamino)-N-[2-(2-methylpropoxy)ethyl]-5-nitrobenzamide
CID 115588576
2-chloro-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-nitrobenzamide
CID 27990967
N-[2-(2,2-difluoroethoxy)ethyl]-2-(methylamino)-5-nitrobenzamide
CID 103097014
2-fluoro-3-methyl-5-nitro-N-(2-thiophen-3-ylethyl)benzamide
CID 103297295
2-N,6-N-bis[2-(thiophen-3-ylmethylsulfanyl)ethyl]pyridine-2,6-dicarboxamide
CID 39044507
2-(methylamino)-N-[(1-methylcyclopentyl)methyl]-5-nitrobenzamide
CID 63822125

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide?
The IUPAC name of 2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide (CID 24532862) is 2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide is CNc1ccc([N+](=O)[O-])cc1C(=O)NCCSCc1ccsc1.
What is the InChIKey of 2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide?
The InChIKey is BZQACYRLNUIMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S2/c1-16-14-3-2-12(18(20)21)8-13(14)15(19)17-5-7-23-10-11-4-6-22-9-11/h2-4,6,8-9,16H,5,7,10H2,1H3,(H,17,19).
What are the key properties of 2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide?
2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide has a molecular weight of 351.45 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-5-nitro-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 24532862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).