N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide

C14H13FN2O4S — CID 18115818

IUPACN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc([N+](=O)[O-])s2)cc1F
InChIInChI=1S/C14H13FN2O4S/c1-16(8-9-3-4-11(21-2)10(15)7-9)14(18)12-5-6-13(22-12)17(19)20/h3-7H,8H2,1-2H3
InChIKeyUVMXSSRTTBVRRY-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.08
Rot. Bonds5

About N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide

N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide (PubChem CID 18115818) has the molecular formula C14H13FN2O4S and a molecular weight of 324.33 g/mol. Its IUPAC name is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
PubChem CID18115818
Molecular FormulaC14H13FN2O4S
Molecular Weight324.33 g/mol
Exact Mass324.06
IUPAC NameN-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
SMILESCOc1ccc(CN(C)C(=O)c2ccc([N+](=O)[O-])s2)cc1F
InChIInChI=1S/C14H13FN2O4S/c1-16(8-9-3-4-11(21-2)10(15)7-9)14(18)12-5-6-13(22-12)17(19)20/h3-7H,8H2,1-2H3
InChIKeyUVMXSSRTTBVRRY-UHFFFAOYSA-N
XLogP3.08
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.08
H-Bond Donors ≤ 50
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-[(4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide
CID 31240712
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 18192698
N-[(3-fluoro-4-methoxyphenyl)methyl]-3,5-dimethoxy-N-methylbenzamide
CID 18115808
4-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 78797061
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-4-(methylsulfanylmethyl)benzamide
CID 86978090
N-[(3-fluoro-4-methoxyphenyl)methyl]-2-hydroxy-N-methylacetamide
CID 82128248
4-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylbenzamide
CID 60652530
methyl 4-[(3-fluoro-4-methoxyphenyl)methyl-methylcarbamoyl]benzoate
CID 31917214
5-bromo-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylthiophene-3-carboxamide
CID 60735669
N-methyl-5-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]thiophene-2-carboxamide
CID 38075077
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-methoxy-N-methylbenzamide
CID 78796913
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methoxy-N-methylbenzamide
CID 17447067

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide (CID 18115818) is N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide is COc1ccc(CN(C)C(=O)c2ccc([N+](=O)[O-])s2)cc1F.
What is the InChIKey of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide?
The InChIKey is UVMXSSRTTBVRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O4S/c1-16(8-9-3-4-11(21-2)10(15)7-9)14(18)12-5-6-13(22-12)17(19)20/h3-7H,8H2,1-2H3.
What are the key properties of N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide?
N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide has a molecular weight of 324.33 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methyl-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 18115818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).