[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate

C16H14F3NO3S2 — CID 55424840

IUPAC[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO3S2/c1-20(9-13-3-2-8-24-13)14(21)10-23-15(22)11-4-6-12(7-5-11)25-16(17,18)19/h2-8H,9-10H2,1H3
InChIKeyDMSRYABVUUJQHY-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.18
Rot. Bonds6

About [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate (PubChem CID 55424840) has the molecular formula C16H14F3NO3S2 and a molecular weight of 389.42 g/mol. Its IUPAC name is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate.

Molecular Properties

Compound Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
PubChem CID55424840
Molecular FormulaC16H14F3NO3S2
Molecular Weight389.42 g/mol
Exact Mass389.04
IUPAC Name[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate
SMILESCN(Cc1cccs1)C(=O)COC(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C16H14F3NO3S2/c1-20(9-13-3-2-8-24-13)14(21)10-23-15(22)11-4-6-12(7-5-11)25-16(17,18)19/h2-8H,9-10H2,1H3
InChIKeyDMSRYABVUUJQHY-UHFFFAOYSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(4-fluorophenoxy)benzoate
CID 24524313
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 31730192
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 18080870
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 30650726
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(2-cyanophenyl)sulfanylbenzoate
CID 2476891
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 55404837
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 16531675
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 2-(3,4-diethoxybenzoyl)benzoate
CID 30656026
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 42318884
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxylate
CID 29245705
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42003252
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 55308044

Frequently Asked Questions

What is the IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate?
The IUPAC name of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate (CID 55424840) is [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate.
What is the SMILES notation for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate?
The canonical SMILES for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate is CN(Cc1cccs1)C(=O)COC(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate?
The InChIKey is DMSRYABVUUJQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3S2/c1-20(9-13-3-2-8-24-13)14(21)10-23-15(22)11-4-6-12(7-5-11)25-16(17,18)19/h2-8H,9-10H2,1H3.
What are the key properties of [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate?
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate has a molecular weight of 389.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 4-(trifluoromethylsulfanyl)benzoate is sourced from PubChem (CID 55424840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).