N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide

C15H15ClN2O4S — CID 121180131

IUPACN-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide
SMILESCOC(CNC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(Cl)s1
InChIInChI=1S/C15H15ClN2O4S/c1-9-10(4-3-5-11(9)18(20)21)15(19)17-8-12(22-2)13-6-7-14(16)23-13/h3-7,12H,8H2,1-2H3,(H,17,19)
InChIKeyPKTGXWWOZGYFJI-UHFFFAOYSA-N
MW354.82 g/mol
LogP3.74
Rot. Bonds6

About N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide

N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide (PubChem CID 121180131) has the molecular formula C15H15ClN2O4S and a molecular weight of 354.82 g/mol. Its IUPAC name is N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide
PubChem CID121180131
Molecular FormulaC15H15ClN2O4S
Molecular Weight354.82 g/mol
Exact Mass354.04
IUPAC NameN-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide
SMILESCOC(CNC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(Cl)s1
InChIInChI=1S/C15H15ClN2O4S/c1-9-10(4-3-5-11(9)18(20)21)15(19)17-8-12(22-2)13-6-7-14(16)23-13/h3-7,12H,8H2,1-2H3,(H,17,19)
InChIKeyPKTGXWWOZGYFJI-UHFFFAOYSA-N
XLogP3.74
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.82
LogP ≤ 53.74
H-Bond Donors ≤ 51
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'}

Analyze N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-5-nitrobenzamide
CID 121180166
N-[2-methoxy-2-(2-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 90598746
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methylsulfanylbenzamide
CID 91630971
N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 90623331
N-[2-(2-chlorophenyl)-2-methoxyethyl]-2-nitrobenzamide
CID 90623723
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
5-bromo-2-chloro-N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]benzamide
CID 121180187
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701
5-chloro-N-[2-methoxy-2-(5-methylthiophen-2-yl)ethyl]thiophene-2-carboxamide
CID 90598345
N-[2-(2-chlorophenyl)-2-(dimethylamino)ethyl]-2-methyl-3-nitrobenzamide
CID 42910730
N-[(2R)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-1-methyltriazole-4-carboxamide
CID 100728871
N-[(2R)-2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-3-cyanobenzamide
CID 100727450

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide (CID 121180131) is N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide is COC(CNC(=O)c1cccc([N+](=O)[O-])c1C)c1ccc(Cl)s1.
What is the InChIKey of N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is PKTGXWWOZGYFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4S/c1-9-10(4-3-5-11(9)18(20)21)15(19)17-8-12(22-2)13-6-7-14(16)23-13/h3-7,12H,8H2,1-2H3,(H,17,19).
What are the key properties of N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide?
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 354.82 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 121180131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).