3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide

C13H13N3O3S — CID 115548618

IUPAC3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2cccc(N)c2[N+](=O)[O-])s1
InChIInChI=1S/C13H13N3O3S/c1-8-5-6-9(20-8)7-15-13(17)10-3-2-4-11(14)12(10)16(18)19/h2-6H,7,14H2,1H3,(H,15,17)
InChIKeyIOGOUUJWQQSUSN-UHFFFAOYSA-N
MW291.33 g/mol
LogP2.48
Rot. Bonds4

About 3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide

3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide (PubChem CID 115548618) has the molecular formula C13H13N3O3S and a molecular weight of 291.33 g/mol. Its IUPAC name is 3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide.

Molecular Properties

Compound Name3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
PubChem CID115548618
Molecular FormulaC13H13N3O3S
Molecular Weight291.33 g/mol
Exact Mass291.07
IUPAC Name3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
SMILESCc1ccc(CNC(=O)c2cccc(N)c2[N+](=O)[O-])s1
InChIInChI=1S/C13H13N3O3S/c1-8-5-6-9(20-8)7-15-13(17)10-3-2-4-11(14)12(10)16(18)19/h2-6H,7,14H2,1H3,(H,15,17)
InChIKeyIOGOUUJWQQSUSN-UHFFFAOYSA-N
XLogP2.48
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-amino-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-nitrobenzamide
CID 115548682
3-amino-N-[2-(methylamino)-2-oxoethyl]-2-nitrobenzamide
CID 113333559
3-amino-N-[2-(carbamoylamino)ethyl]-2-nitrobenzamide
CID 83115159
5-hydroxy-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 102741722
3-amino-N-(2,2-difluoroethyl)-2-nitrobenzamide
CID 113333576
3-amino-N-(2-methoxy-2-methylpropyl)-2-nitrobenzamide
CID 104765683
3-amino-N-[2-(2-methoxyethoxy)ethyl]-2-nitrobenzamide
CID 115548691
3-amino-2-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 115549169
3-amino-N-(1H-imidazol-5-ylmethyl)-2-nitrobenzamide
CID 115549231
4-methyl-N-[(5-methylthiophen-2-yl)methyl]-3,5-dinitrobenzamide
CID 87004200
3-amino-2-chloro-N-[(5-ethylthiophen-2-yl)methyl]benzamide
CID 106006505
3-amino-N',N'-dimethyl-2-nitrobenzohydrazide
CID 83023174

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide?
The IUPAC name of 3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide (CID 115548618) is 3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide.
What is the SMILES notation for 3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide?
The canonical SMILES for 3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide is Cc1ccc(CNC(=O)c2cccc(N)c2[N+](=O)[O-])s1.
What is the InChIKey of 3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide?
The InChIKey is IOGOUUJWQQSUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S/c1-8-5-6-9(20-8)7-15-13(17)10-3-2-4-11(14)12(10)16(18)19/h2-6H,7,14H2,1H3,(H,15,17).
What are the key properties of 3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide?
3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide has a molecular weight of 291.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(5-methylthiophen-2-yl)methyl]-2-nitrobenzamide is sourced from PubChem (CID 115548618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).