N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide

C16H17F3N2O2S2 — CID 162579532

IUPACN-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide
SMILESCS(=O)CCCNC(=O)c1cc(-c2ccc(NC(F)(F)F)cc2)cs1
InChIInChI=1S/C16H17F3N2O2S2/c1-25(23)8-2-7-20-15(22)14-9-12(10-24-14)11-3-5-13(6-4-11)21-16(17,18)19/h3-6,9-10,21H,2,7-8H2,1H3,(H,20,22)
InChIKeyHWFPLQCKGQRKOG-UHFFFAOYSA-N
MW390.45 g/mol
LogP3.85
Rot. Bonds7

About N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide

N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide (PubChem CID 162579532) has the molecular formula C16H17F3N2O2S2 and a molecular weight of 390.45 g/mol. Its IUPAC name is N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide
PubChem CID162579532
Molecular FormulaC16H17F3N2O2S2
Molecular Weight390.45 g/mol
Exact Mass390.07
IUPAC NameN-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide
SMILESCS(=O)CCCNC(=O)c1cc(-c2ccc(NC(F)(F)F)cc2)cs1
InChIInChI=1S/C16H17F3N2O2S2/c1-25(23)8-2-7-20-15(22)14-9-12(10-24-14)11-3-5-13(6-4-11)21-16(17,18)19/h3-6,9-10,21H,2,7-8H2,1H3,(H,20,22)
InChIKeyHWFPLQCKGQRKOG-UHFFFAOYSA-N
XLogP3.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

ethyl 7-[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]heptanoate
CID 10094930
N-(2-morpholin-4-ylethyl)-4-[4-(trifluoromethyl)phenyl]thiophene-2-carboxamide
CID 10091411
3,5-dihydroxy-N-(3-methylsulfinylpropyl)benzamide
CID 103895676
4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide
CID 97051469
2-bromo-N-(3-methylsulfinylpropyl)benzamide
CID 115619981
N-(2-methoxyethyl)-4-thiophen-2-ylthiophene-2-carboxamide
CID 71690068
ethyl 4-[[[4-[4-(trifluoromethoxy)phenyl]thiophene-2-carbonyl]amino]methyl]benzoate
CID 10049366
N-(2-acetamidoethyl)-4-sulfanylthiophene-2-carboxamide
CID 107022996
5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide
CID 113487107
2-bromo-6-fluoro-N-(3-methylsulfinylpropyl)benzamide
CID 115679027
4-acetyl-N-(3-aminopropyl)thiophene-2-carboxamide
CID 119405170
N-(3-morpholin-4-ylpropyl)-4-thiophen-2-ylthiophene-2-carboxamide
CID 71690078

Frequently Asked Questions

What is the IUPAC name of N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide?
The IUPAC name of N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide (CID 162579532) is N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide?
The canonical SMILES for N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide is CS(=O)CCCNC(=O)c1cc(-c2ccc(NC(F)(F)F)cc2)cs1.
What is the InChIKey of N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide?
The InChIKey is HWFPLQCKGQRKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2S2/c1-25(23)8-2-7-20-15(22)14-9-12(10-24-14)11-3-5-13(6-4-11)21-16(17,18)19/h3-6,9-10,21H,2,7-8H2,1H3,(H,20,22).
What are the key properties of N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide?
N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide has a molecular weight of 390.45 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylsulfinylpropyl)-4-[4-(trifluoromethylamino)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 162579532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).