5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide

C18H16N2O3S — CID 9456895

IUPAC5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H](CNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1ccccc1
InChIInChI=1S/C18H16N2O3S/c1-12(13-5-3-2-4-6-13)11-19-18(21)17-10-14-9-15(20(22)23)7-8-16(14)24-17/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyKCHYWWFJZOKSDR-LBPRGKRZSA-N
MW340.40 g/mol
LogP4.34
Rot. Bonds5

About 5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide

5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide (PubChem CID 9456895) has the molecular formula C18H16N2O3S and a molecular weight of 340.40 g/mol. Its IUPAC name is 5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
PubChem CID9456895
Molecular FormulaC18H16N2O3S
Molecular Weight340.40 g/mol
Exact Mass340.09
IUPAC Name5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide
SMILESC[C@@H](CNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1ccccc1
InChIInChI=1S/C18H16N2O3S/c1-12(13-5-3-2-4-6-13)11-19-18(21)17-10-14-9-15(20(22)23)7-8-16(14)24-17/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyKCHYWWFJZOKSDR-LBPRGKRZSA-N
XLogP4.34
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 54.34
H-Bond Donors ≤ 51
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

5-nitro-N-(2-phenylpropyl)-1-benzothiophene-2-carboxamide
CID 46635237
N-butyl-5-nitro-1-benzothiophene-2-carboxamide
CID 36710852
2-(methylamino)-5-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 27017917
N-[2-(ethylamino)ethyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 119506172
2-(dimethylamino)-5-nitro-N-(2-phenylpropyl)benzamide
CID 42997705
N-[(2S)-2-(4-nitrophenyl)propyl]thiophene-2-carboxamide
CID 2211824
N-(2-hydroxy-2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 43393393
N-(1-amino-4-methylpentan-2-yl)-5-nitro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119586526
N-[(4-methoxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 8572592
N-[(3-hydroxyphenyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 167775273
5-nitro-N-[(2S)-2-phenylpropyl]-1H-indazole-3-carboxamide
CID 35411829
5-nitro-N-(2-phenylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 55337765

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide (CID 9456895) is 5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide is C[C@@H](CNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1ccccc1.
What is the InChIKey of 5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide?
The InChIKey is KCHYWWFJZOKSDR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16N2O3S/c1-12(13-5-3-2-4-6-13)11-19-18(21)17-10-14-9-15(20(22)23)7-8-16(14)24-17/h2-10,12H,11H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of 5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide?
5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide has a molecular weight of 340.40 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(2R)-2-phenylpropyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9456895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).