methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate

C12H8F3NO3S — CID 90141265

IUPACmethyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)C(F)(F)F)ccc2s1
InChIInChI=1S/C12H8F3NO3S/c1-19-10(17)9-5-6-4-7(2-3-8(6)20-9)16-11(18)12(13,14)15/h2-5H,1H3,(H,16,18)
InChIKeyJDUQYTSYBAHHRZ-UHFFFAOYSA-N
MW303.26 g/mol
LogP3.19
Rot. Bonds2

About methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate

methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 90141265) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID90141265
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Namemethyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1cc2cc(NC(=O)C(F)(F)F)ccc2s1
InChIInChI=1S/C12H8F3NO3S/c1-19-10(17)9-5-6-4-7(2-3-8(6)20-9)16-11(18)12(13,14)15/h2-5H,1H3,(H,16,18)
InChIKeyJDUQYTSYBAHHRZ-UHFFFAOYSA-N
XLogP3.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-(trifluoromethylsulfonyl)-1-benzothiophene-2-carboxylate
CID 90141281
methyl 5-[(5-amino-1-benzothiophene-2-carbonyl)amino]-1-benzothiophene-2-carboxylate
CID 155017798
methyl 5-(propan-2-ylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567757
methyl 5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-1-benzothiophene-2-carboxylate
CID 142617336
methyl 5-[[(2S)-butan-2-yl]carbamothioylamino]-1-benzothiophene-2-carboxylate
CID 100567798
methyl 5-(3-hydroxypropylcarbamothioylamino)-1-benzothiophene-2-carboxylate
CID 100567892
methyl 5-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 28558079
(2-methoxycarbonyl-1-benzothiophen-5-yl)boronic acid
CID 131261754
5-(carbamothioylamino)-1-benzothiophene-2-carboxylic acid
CID 169360015
methyl 5-methylsulfinyl-1-benzothiophene-2-carboxylate
CID 118424924
methyl 5-phenyl-1-benzothiophene-2-carboxylate
CID 19007392
methyl 2-chloro-4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 118454929

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate (CID 90141265) is methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1cc2cc(NC(=O)C(F)(F)F)ccc2s1.
What is the InChIKey of methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is JDUQYTSYBAHHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c1-19-10(17)9-5-6-4-7(2-3-8(6)20-9)16-11(18)12(13,14)15/h2-5H,1H3,(H,16,18).
What are the key properties of methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate?
methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 303.26 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 90141265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).