methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate

C15H14F3NO5S2 — CID 153328396

IUPACmethyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(Cc1ccc(OC)cc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H14F3NO5S2/c1-23-11-5-3-10(4-6-11)9-19(26(21,22)15(16,17)18)12-7-8-25-13(12)14(20)24-2/h3-8H,9H2,1-2H3
InChIKeyDIRSOCLGPANMGG-UHFFFAOYSA-N
MW409.41 g/mol
LogP3.40
Rot. Bonds6

About methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate

methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate (PubChem CID 153328396) has the molecular formula C15H14F3NO5S2 and a molecular weight of 409.41 g/mol. Its IUPAC name is methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate
PubChem CID153328396
Molecular FormulaC15H14F3NO5S2
Molecular Weight409.41 g/mol
Exact Mass409.03
IUPAC Namemethyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1N(Cc1ccc(OC)cc1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C15H14F3NO5S2/c1-23-11-5-3-10(4-6-11)9-19(26(21,22)15(16,17)18)12-7-8-25-13(12)14(20)24-2/h3-8H,9H2,1-2H3
InChIKeyDIRSOCLGPANMGG-UHFFFAOYSA-N
XLogP3.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[(4-Methoxyphenyl)-oxomethyl]amino]-2-thiophenecarboxylic acid methyl ester
CID 844198
Methyl 3-(2-(4-methoxyphenyl)acetamido)thiophene-2-carboxylate
CID 897877
Methyl 3-[(3-fluorobenzyl)(methylsulfonyl)amino]thiophene-2-carboxylate
CID 7245590
Methyl 3-[benzyl(methylsulfonyl)amino]thiophene-2-carboxylate
CID 7245587
Methyl 3-({[6-(4-methoxybenzyl)-1,1-dioxido-1,2,6-thiadiazinan-2-yl]acetyl}amino)thiophene-2-carboxylate
CID 42585807
Methyl 3-[(4-fluorobenzyl)(methylsulfonyl)amino]thiophene-2-carboxylate
CID 7245586
Methyl 3-(methylamino)-5-[4-(trifluoromethoxy)phenyl]thiophene-2-carboxylate
CID 142601260
Ethyl 2-[[3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophen-2-yl]methyl]-3-oxobutanoate
CID 151928124
1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]-N-[2-[[3-methyl-2-(2-methylpropyl)-5-oxo-1,2-oxazolidin-4-yl]methyl]thiophen-3-yl]methanesulfonamide
CID 153328392
N-[2-[(2-butan-2-yl-3-methyl-5-oxo-1,2-oxazolidin-4-yl)methyl]thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 153328394
1,1,1-trifluoro-N-[2-(hydroxymethyl)thiophen-3-yl]-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 153328395
N-[2-[(2,3-dimethyl-5-oxo-1,2-oxazolidin-4-yl)methyl]thiophen-3-yl]-1,1,1-trifluoro-N-[(4-methoxyphenyl)methyl]methanesulfonamide
CID 153328397

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate (CID 153328396) is methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate is COC(=O)c1sccc1N(Cc1ccc(OC)cc1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate?
The InChIKey is DIRSOCLGPANMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO5S2/c1-23-11-5-3-10(4-6-11)9-19(26(21,22)15(16,17)18)12-7-8-25-13(12)14(20)24-2/h3-8H,9H2,1-2H3.
What are the key properties of methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate?
methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate has a molecular weight of 409.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxyphenyl)methyl-(trifluoromethylsulfonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 153328396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).