N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide

C19H14FN3O5S — CID 60533765

IUPACN-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide
SMILESCc1c(C(=O)N(Cc2cccs2)c2ccc(F)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H14FN3O5S/c1-12-17(9-15(22(25)26)10-18(12)23(27)28)19(24)21(11-16-3-2-8-29-16)14-6-4-13(20)5-7-14/h2-10H,11H2,1H3
InChIKeyMIVTYMDKMNNUAF-UHFFFAOYSA-N
MW415.40 g/mol
LogP4.86
Rot. Bonds6

About N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide

N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide (PubChem CID 60533765) has the molecular formula C19H14FN3O5S and a molecular weight of 415.40 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide
PubChem CID60533765
Molecular FormulaC19H14FN3O5S
Molecular Weight415.40 g/mol
Exact Mass415.06
IUPAC NameN-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide
SMILESCc1c(C(=O)N(Cc2cccs2)c2ccc(F)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C19H14FN3O5S/c1-12-17(9-15(22(25)26)10-18(12)23(27)28)19(24)21(11-16-3-2-8-29-16)14-6-4-13(20)5-7-14/h2-10H,11H2,1H3
InChIKeyMIVTYMDKMNNUAF-UHFFFAOYSA-N
XLogP4.86
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-fluorophenyl)-2,4,5-trimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 55891165
4-fluoro-N-(4-methylphenyl)-N-(thiophen-2-ylmethyl)benzamide
CID 17012063
N-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
CID 17010905
N-(4-fluorophenyl)-3,4,5-trimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 17013553
N-(4-fluorophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 60533844
2-methyl-N-(2-morpholin-4-ylethyl)-3,5-dinitro-N-phenylbenzamide
CID 60622382
methyl 5-[ethyl(thiophen-2-ylmethyl)amino]-2-nitrobenzoate
CID 78842406
N-(4-ethylphenyl)-2-fluoro-N-(thiophen-2-ylmethyl)benzamide
CID 35180799
N-(4-methoxyphenyl)-6-methyl-1-(2-nitrophenyl)-4-oxo-N-(thiophen-2-ylmethyl)pyridazine-3-carboxamide
CID 112772081
N-(4-ethylphenyl)-2-methoxy-N-(thiophen-2-ylmethyl)benzamide
CID 35180793
N-(2-hydroxyphenyl)-2-methyl-3,5-dinitro-N-(pyridin-2-ylmethyl)benzamide
CID 108732482
3-hydroxy-N-methyl-4-nitro-N-(thiophen-2-ylmethyl)benzamide
CID 18114264

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide?
The IUPAC name of N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide (CID 60533765) is N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide?
The canonical SMILES for N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide is Cc1c(C(=O)N(Cc2cccs2)c2ccc(F)cc2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide?
The InChIKey is MIVTYMDKMNNUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O5S/c1-12-17(9-15(22(25)26)10-18(12)23(27)28)19(24)21(11-16-3-2-8-29-16)14-6-4-13(20)5-7-14/h2-10H,11H2,1H3.
What are the key properties of N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide?
N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide has a molecular weight of 415.40 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-methyl-3,5-dinitro-N-(thiophen-2-ylmethyl)benzamide is sourced from PubChem (CID 60533765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).