N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide

C16H11FN2O3S — CID 9076976

IUPACN-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)sc2ccccc12
InChIInChI=1S/C16H11FN2O3S/c1-9-11-4-2-3-5-14(11)23-15(9)16(20)18-10-6-7-12(17)13(8-10)19(21)22/h2-8H,1H3,(H,18,20)
InChIKeyDPCZHFXJJKAXJT-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.51
Rot. Bonds3

About N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide

N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide (PubChem CID 9076976) has the molecular formula C16H11FN2O3S and a molecular weight of 330.34 g/mol. Its IUPAC name is N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide
PubChem CID9076976
Molecular FormulaC16H11FN2O3S
Molecular Weight330.34 g/mol
Exact Mass330.05
IUPAC NameN-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)sc2ccccc12
InChIInChI=1S/C16H11FN2O3S/c1-9-11-4-2-3-5-14(11)23-15(9)16(20)18-10-6-7-12(17)13(8-10)19(21)22/h2-8H,1H3,(H,18,20)
InChIKeyDPCZHFXJJKAXJT-UHFFFAOYSA-N
XLogP4.51
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.51
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-fluoro-3-nitrophenyl)-3-methyl-1-benzofuran-2-carboxamide
CID 9076846
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 3938560
N-[4-(carbamoylamino)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 33154115
N-(4-fluoro-3-nitrophenyl)-4-methylbenzamide
CID 2853231
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 24503051
N-(2-hydroxy-2,3-dihydro-1H-benzimidazol-5-yl)-3-methyl-1-benzothiophene-2-carboxamide
CID 155400941
N-(4-fluoro-3-nitrophenyl)-5-methyl-4-propylthiophene-2-carboxamide
CID 9207791
N-(4-fluoro-3-nitrophenyl)-1-oxo-4-phenylisochromene-3-carboxamide
CID 4282313
5-chloro-N-(4-fluoro-3-nitrophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 80625004
3,5-dichloro-N-(4-fluoro-3-nitrophenyl)benzamide
CID 3323861
3-(ethoxymethyl)-N-(4-fluoro-3-nitrophenyl)-1-benzofuran-2-carboxamide
CID 9076856

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide (CID 9076976) is N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide is Cc1c(C(=O)Nc2ccc(F)c([N+](=O)[O-])c2)sc2ccccc12.
What is the InChIKey of N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is DPCZHFXJJKAXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11FN2O3S/c1-9-11-4-2-3-5-14(11)23-15(9)16(20)18-10-6-7-12(17)13(8-10)19(21)22/h2-8H,1H3,(H,18,20).
What are the key properties of N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide?
N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 330.34 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-3-nitrophenyl)-3-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 9076976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).