N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide

C20H18N4O3S — CID 89362712

IUPACN-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide
SMILES[H]/N=C(\c1cccc([N+](=O)[O-])c1)c1cc(NC(=O)Cc2cccs2)c(C)cc1N
InChIInChI=1S/C20H18N4O3S/c1-12-8-17(21)16(20(22)13-4-2-5-14(9-13)24(26)27)11-18(12)23-19(25)10-15-6-3-7-28-15/h2-9,11,22H,10,21H2,1H3,(H,23,25)/b22-20+
InChIKeyJRTXVLNVBIXQOC-LSDHQDQOSA-N
MW394.46 g/mol
LogP4.14
Rot. Bonds6

About N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide

N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide (PubChem CID 89362712) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide.

Molecular Properties

Compound NameN-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide
PubChem CID89362712
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC NameN-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide
SMILES[H]/N=C(\c1cccc([N+](=O)[O-])c1)c1cc(NC(=O)Cc2cccs2)c(C)cc1N
InChIInChI=1S/C20H18N4O3S/c1-12-8-17(21)16(20(22)13-4-2-5-14(9-13)24(26)27)11-18(12)23-19(25)10-15-6-3-7-28-15/h2-9,11,22H,10,21H2,1H3,(H,23,25)/b22-20+
InChIKeyJRTXVLNVBIXQOC-LSDHQDQOSA-N
XLogP4.14
TPSA122.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_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

N-[5-amino-6-(3-fluorobenzenecarboximidoyl)-2-pyridinyl]-2-thiophen-2-ylacetamide;molecular hydrogen
CID 142835765
N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide
CID 143464080
N-[4-amino-5-[(E)-3-[3-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enimidoyl]-2-methylphenyl]-2-thiophen-2-ylacetamide;ethane
CID 143464079
N-[(3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 929758
N-[4-amino-2-methyl-5-[(E)-3-[3-[2-(3-prop-1-en-2-ylcyclohexyl)ethyl]phenyl]prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
CID 143463953
4-nitro-2-(3-nitrobenzenecarboximidoyl)phenol
CID 135580954
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 3-nitrobenzoate
CID 2623655
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 2-amino-4-nitrobenzoate
CID 7148954
3-methyl-N-propan-2-yl-4-[(2-thiophen-2-ylacetyl)amino]benzamide
CID 86821541
[2-(2-methoxy-5-nitroanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium
CID 8800903
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
N-[4-amino-2-fluoro-5-[(E)-3-(4-fluoro-3-methoxyphenyl)prop-2-enimidoyl]phenyl]-2-thiophen-2-ylacetamide
CID 142836534

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide?
The IUPAC name of N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide (CID 89362712) is N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide.
What is the SMILES notation for N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide?
The canonical SMILES for N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide is [H]/N=C(\c1cccc([N+](=O)[O-])c1)c1cc(NC(=O)Cc2cccs2)c(C)cc1N.
What is the InChIKey of N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide?
The InChIKey is JRTXVLNVBIXQOC-LSDHQDQOSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-12-8-17(21)16(20(22)13-4-2-5-14(9-13)24(26)27)11-18(12)23-19(25)10-15-6-3-7-28-15/h2-9,11,22H,10,21H2,1H3,(H,23,25)/b22-20+.
What are the key properties of N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide?
N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide has a molecular weight of 394.46 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-2-methyl-5-(3-nitrobenzenecarboximidoyl)phenyl]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 89362712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).