methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate

C16H14F3NO3S2 — CID 69053685

IUPACmethyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC(C)c2ccc(SC(F)(F)F)cc2)s1
InChIInChI=1S/C16H14F3NO3S2/c1-9(10-3-5-11(6-4-10)25-16(17,18)19)20-14(21)12-7-8-13(24-12)15(22)23-2/h3-9H,1-2H3,(H,20,21)
InChIKeyBXHXSAAWUYPBNI-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.64
Rot. Bonds5

About methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate

methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate (PubChem CID 69053685) has the molecular formula C16H14F3NO3S2 and a molecular weight of 389.42 g/mol. Its IUPAC name is methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
PubChem CID69053685
Molecular FormulaC16H14F3NO3S2
Molecular Weight389.42 g/mol
Exact Mass389.04
IUPAC Namemethyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)NC(C)c2ccc(SC(F)(F)F)cc2)s1
InChIInChI=1S/C16H14F3NO3S2/c1-9(10-3-5-11(6-4-10)25-16(17,18)19)20-14(21)12-7-8-13(24-12)15(22)23-2/h3-9H,1-2H3,(H,20,21)
InChIKeyBXHXSAAWUYPBNI-UHFFFAOYSA-N
XLogP4.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylic acid
CID 141127456
methyl 5-[1-[3-(trifluoromethoxy)phenyl]ethylcarbamoyl]thiophene-2-carboxylate
CID 69052819
methyl 5-[[1-(4-fluorophenyl)-2,2-dimethylpropyl]carbamoyl]thiophene-2-carboxylate
CID 55964142
2-amino-6-oxo-N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 137162876
methyl 2,3-dihydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 171864586
5-acetyl-N-[(1S)-1-(4-phenylphenyl)ethyl]thiophene-2-carboxamide
CID 39996366
2-(methoxymethyl)-6-oxo-N-[1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
CID 144874281
N-[(1R)-1-[4-(trifluoromethylsulfanyl)phenyl]ethyl]formamide
CID 145190604
5-bromo-N-[1-(4-bromophenyl)ethyl]thiophene-2-carboxamide
CID 47097752
methyl 5-[1-[5-(2-methoxyphenyl)thiophen-2-yl]ethylcarbamoyl]thiophene-2-carboxylate
CID 69292192
N-[1-(4-ethylphenyl)ethyl]-5-methylthiophene-2-carboxamide
CID 17326902
methyl 5-[1-(1,5-dimethylpyrazol-4-yl)ethylcarbamoyl]thiophene-2-carboxylate
CID 47027987

Frequently Asked Questions

What is the IUPAC name of methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate (CID 69053685) is methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)NC(C)c2ccc(SC(F)(F)F)cc2)s1.
What is the InChIKey of methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate?
The InChIKey is BXHXSAAWUYPBNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S2/c1-9(10-3-5-11(6-4-10)25-16(17,18)19)20-14(21)12-7-8-13(24-12)15(22)23-2/h3-9H,1-2H3,(H,20,21).
What are the key properties of methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate?
methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate has a molecular weight of 389.42 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[1-[4-(trifluoromethylsulfanyl)phenyl]ethylcarbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 69053685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).