N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide

C18H16N2O4S — CID 121179411

IUPACN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(O)c2csc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4S/c1-11-6-7-12(8-15(11)20(23)24)18(22)19-9-16(21)14-10-25-17-5-3-2-4-13(14)17/h2-8,10,16,21H,9H2,1H3,(H,19,22)
InChIKeyJDVAUTIOSNNDAO-UHFFFAOYSA-N
MW356.40 g/mol
LogP3.58
Rot. Bonds5

About N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide

N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide (PubChem CID 121179411) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide
PubChem CID121179411
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC NameN-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)NCC(O)c2csc3ccccc23)cc1[N+](=O)[O-]
InChIInChI=1S/C18H16N2O4S/c1-11-6-7-12(8-15(11)20(23)24)18(22)19-9-16(21)14-10-25-17-5-3-2-4-13(14)17/h2-8,10,16,21H,9H2,1H3,(H,19,22)
InChIKeyJDVAUTIOSNNDAO-UHFFFAOYSA-N
XLogP3.58
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
N-[2-hydroxy-2-(1-methylpyrrol-2-yl)ethyl]-4-methyl-3-nitrobenzamide
CID 90496233
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
N-(2-aminobutyl)-4-methyl-3-nitrobenzamide
CID 55230873
4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 8701633
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 100725505
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,6-difluorobenzamide
CID 100724458
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]furan-2-carboxamide
CID 100724264
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
N-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-methyl-3-nitrobenzamide
CID 3885811
N-(2-cyclohexyl-2-hydroxyethyl)-4-methyl-3-nitrobenzamide
CID 90498788

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide (CID 121179411) is N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)NCC(O)c2csc3ccccc23)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide?
The InChIKey is JDVAUTIOSNNDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c1-11-6-7-12(8-15(11)20(23)24)18(22)19-9-16(21)14-10-25-17-5-3-2-4-13(14)17/h2-8,10,16,21H,9H2,1H3,(H,19,22).
What are the key properties of N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide?
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 356.40 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 121179411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).