5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid

C13H11F2NO2S2 — CID 103232605

IUPAC5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccccc2SC(F)F)s1
InChIInChI=1S/C13H11F2NO2S2/c14-13(15)20-10-4-2-1-3-9(10)16-7-8-5-6-11(19-8)12(17)18/h1-6,13,16H,7H2,(H,17,18)
InChIKeyKNNUAINKODRRDT-UHFFFAOYSA-N
MW315.37 g/mol
LogP4.37
Rot. Bonds6

About 5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid

5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid (PubChem CID 103232605) has the molecular formula C13H11F2NO2S2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid
PubChem CID103232605
Molecular FormulaC13H11F2NO2S2
Molecular Weight315.37 g/mol
Exact Mass315.02
IUPAC Name5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ccccc2SC(F)F)s1
InChIInChI=1S/C13H11F2NO2S2/c14-13(15)20-10-4-2-1-3-9(10)16-7-8-5-6-11(19-8)12(17)18/h1-6,13,16H,7H2,(H,17,18)
InChIKeyKNNUAINKODRRDT-UHFFFAOYSA-N
XLogP4.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(difluoromethylsulfanyl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]aniline
CID 54883167
2-(difluoromethylsulfanyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868732
methyl 5-[[2-(difluoromethylsulfanyl)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79413122
(E)-4-[2-(difluoromethylsulfanyl)anilino]but-2-enoic acid
CID 103232604
5-[(4-bromo-2-fluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103232861
5-[(5-bromo-2,4-difluoroanilino)methyl]thiophene-2-carboxylic acid
CID 103268902
N-[(3-bromofuran-2-yl)methyl]-2-(difluoromethylsulfanyl)aniline
CID 106885053
N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline
CID 115523404
5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103259577
N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 43616310
2-[[5-(carboxymethyl)thiophen-2-yl]methylamino]benzoic acid
CID 82894049
5-[(2-phenylpropylamino)methyl]thiophene-2-carboxylic acid
CID 20890240

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid (CID 103232605) is 5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNc2ccccc2SC(F)F)s1.
What is the InChIKey of 5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid?
The InChIKey is KNNUAINKODRRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2S2/c14-13(15)20-10-4-2-1-3-9(10)16-7-8-5-6-11(19-8)12(17)18/h1-6,13,16H,7H2,(H,17,18).
What are the key properties of 5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid?
5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 4.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(difluoromethylsulfanyl)anilino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103232605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).