[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium

C14H15ClN3O3S+ — CID 8965814

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1cccs1
InChIInChI=1S/C14H14ClN3O3S/c1-17(8-11-3-2-6-22-11)9-14(19)16-12-5-4-10(15)7-13(12)18(20)21/h2-7H,8-9H2,1H3,(H,16,19)/p+1
InChIKeyPYYWHVWSMVQPIJ-UHFFFAOYSA-O
MW340.81 g/mol
LogP1.96
Rot. Bonds6

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium

[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8965814) has the molecular formula C14H15ClN3O3S+ and a molecular weight of 340.81 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
PubChem CID8965814
Molecular FormulaC14H15ClN3O3S+
Molecular Weight340.81 g/mol
Exact Mass340.05
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESC[NH+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1cccs1
InChIInChI=1S/C14H14ClN3O3S/c1-17(8-11-3-2-6-22-11)9-14(19)16-12-5-4-10(15)7-13(12)18(20)21/h2-7H,8-9H2,1H3,(H,16,19)/p+1
InChIKeyPYYWHVWSMVQPIJ-UHFFFAOYSA-O
XLogP1.96
TPSA76.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[(4-methoxyphenyl)methyl]-methylazanium
CID 8778299
[2-(3-chloroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965577
[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-ethyl-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]azanium
CID 8906350
ethyl-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]-(thiophen-2-ylmethyl)azanium
CID 8718187
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-[[4-(difluoromethoxy)phenyl]methyl]-methylazanium
CID 9024087
benzyl-[2-(5-chloro-2-nitroanilino)-2-oxoethyl]-methylazanium
CID 8901362
[2-(2,5-dimethylanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965622
[2-(5-chloro-2-methylanilino)-2-oxoethyl]-bis(thiophen-2-ylmethyl)azanium
CID 8800767
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8965954
3-amino-N-(4-chloro-2-nitrophenyl)butanamide
CID 60837665
[2-(4,5-dimethyl-2-nitroanilino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055266
methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-(thiophen-2-ylmethyl)azanium
CID 8965607

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium (CID 8965814) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium is C[NH+](CC(=O)Nc1ccc(Cl)cc1[N+](=O)[O-])Cc1cccs1.
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is PYYWHVWSMVQPIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H14ClN3O3S/c1-17(8-11-3-2-6-22-11)9-14(19)16-12-5-4-10(15)7-13(12)18(20)21/h2-7H,8-9H2,1H3,(H,16,19)/p+1.
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 340.81 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl]-methyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8965814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).