N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide

C16H14F3N3O4S — CID 47047150

IUPACN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide
SMILESCCN(Cc1cccc(NC(=O)c2csc([N+](=O)[O-])c2)c1)C(=O)C(F)(F)F
InChIInChI=1S/C16H14F3N3O4S/c1-2-21(15(24)16(17,18)19)8-10-4-3-5-12(6-10)20-14(23)11-7-13(22(25)26)27-9-11/h3-7,9H,2,8H2,1H3,(H,20,23)
InChIKeyTVSWLMQHULPNMD-UHFFFAOYSA-N
MW401.37 g/mol
LogP3.82
Rot. Bonds6

About N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide

N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide (PubChem CID 47047150) has the molecular formula C16H14F3N3O4S and a molecular weight of 401.37 g/mol. Its IUPAC name is N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide
PubChem CID47047150
Molecular FormulaC16H14F3N3O4S
Molecular Weight401.37 g/mol
Exact Mass401.07
IUPAC NameN-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide
SMILESCCN(Cc1cccc(NC(=O)c2csc([N+](=O)[O-])c2)c1)C(=O)C(F)(F)F
InChIInChI=1S/C16H14F3N3O4S/c1-2-21(15(24)16(17,18)19)8-10-4-3-5-12(6-10)20-14(23)11-7-13(22(25)26)27-9-11/h3-7,9H,2,8H2,1H3,(H,20,23)
InChIKeyTVSWLMQHULPNMD-UHFFFAOYSA-N
XLogP3.82
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 53.82
H-Bond Donors ≤ 51
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-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-nitrobenzamide
CID 43068636
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]furan-3-carboxamide
CID 43068696
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 43072127
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 51121198
3-chloro-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-4,5-dimethoxybenzamide
CID 43068667
N-[3-(diethylaminomethyl)phenyl]-5-iodothiophene-3-carboxamide
CID 78949828
(2S)-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-methylsulfanylpropanamide
CID 94809125
N-[3-[[acetyl(ethyl)amino]methyl]phenyl]-4-(trifluoromethylsulfonyl)benzamide
CID 46440370
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-2-fluoro-4-methoxybenzamide
CID 55671374
2-butyl-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 55643230
N-ethyl-2,2,2-trifluoro-N-[[3-[[2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetyl]amino]phenyl]methyl]acetamide
CID 55671461
1-[(2-chlorophenyl)methyl]-N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-6-oxopyridine-3-carboxamide
CID 112822360

Frequently Asked Questions

What is the IUPAC name of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide?
The IUPAC name of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide (CID 47047150) is N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide.
What is the SMILES notation for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide?
The canonical SMILES for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide is CCN(Cc1cccc(NC(=O)c2csc([N+](=O)[O-])c2)c1)C(=O)C(F)(F)F.
What is the InChIKey of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide?
The InChIKey is TVSWLMQHULPNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O4S/c1-2-21(15(24)16(17,18)19)8-10-4-3-5-12(6-10)20-14(23)11-7-13(22(25)26)27-9-11/h3-7,9H,2,8H2,1H3,(H,20,23).
What are the key properties of N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide?
N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide has a molecular weight of 401.37 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[ethyl-(2,2,2-trifluoroacetyl)amino]methyl]phenyl]-5-nitrothiophene-3-carboxamide is sourced from PubChem (CID 47047150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).