N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

C16H14N2O3S — CID 51314339

IUPACN-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C16H14N2O3S/c1-10-6-7-12(18(20)21)9-13(10)17-16(19)15-8-11-4-2-3-5-14(11)22-15/h2-7,9,15H,8H2,1H3,(H,17,19)
InChIKeyQDRRNEIUTKDCAW-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.56
Rot. Bonds3

About N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide

N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (PubChem CID 51314339) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
PubChem CID51314339
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC NameN-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
SMILESCc1ccc([N+](=O)[O-])cc1NC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C16H14N2O3S/c1-10-6-7-12(18(20)21)9-13(10)17-16(19)15-8-11-4-2-3-5-14(11)22-15/h2-7,9,15H,8H2,1H3,(H,17,19)
InChIKeyQDRRNEIUTKDCAW-UHFFFAOYSA-N
XLogP3.56
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.56
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

N-(4-hydroxy-2-methylphenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79001432
1-N,4-N-bis(2-methyl-5-nitrophenyl)cyclohexane-1,4-dicarboxamide
CID 4927083
N-(2-methyl-5-nitrophenyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 46628945
trans-(1R,2R)-3-methylidene-1-N,2-N-bis(2-methyl-5-nitrophenyl)cyclopropane-1,2-dicarboxamide
CID 2327600
1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 99817602
1-acetyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 108804425
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
(4Z)-N-(2-methyl-5-nitrophenyl)bicyclo[6.1.0]non-4-ene-9-carboxamide
CID 5286985
N-(4-acetamidophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51309078
2-[(2-methyl-5-nitrophenyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103977998
(3S)-1-methyl-N-(2-methyl-5-nitrophenyl)piperidine-3-carboxamide
CID 99970167
2-methyl-N-(2-methyl-5-nitrophenyl)piperidine-4-carboxamide
CID 106739038

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide (CID 51314339) is N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is Cc1ccc([N+](=O)[O-])cc1NC(=O)C1Cc2ccccc2S1.
What is the InChIKey of N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
The InChIKey is QDRRNEIUTKDCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-10-6-7-12(18(20)21)9-13(10)17-16(19)15-8-11-4-2-3-5-14(11)22-15/h2-7,9,15H,8H2,1H3,(H,17,19).
What are the key properties of N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide?
N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide has a molecular weight of 314.37 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-nitrophenyl)-2,3-dihydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 51314339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).