methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate

C13H9ClF3NO3S — CID 129011468

IUPACmethyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(Cl)cc2c1N(C)C(=O)C(F)(F)F
InChIInChI=1S/C13H9ClF3NO3S/c1-18(12(20)13(15,16)17)9-7-5-6(14)3-4-8(7)22-10(9)11(19)21-2/h3-5H,1-2H3
InChIKeyLFWPBONXTDEKPE-UHFFFAOYSA-N
MW351.73 g/mol
LogP3.87
Rot. Bonds2

About methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate

methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate (PubChem CID 129011468) has the molecular formula C13H9ClF3NO3S and a molecular weight of 351.73 g/mol. Its IUPAC name is methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
PubChem CID129011468
Molecular FormulaC13H9ClF3NO3S
Molecular Weight351.73 g/mol
Exact Mass350.99
IUPAC Namemethyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccc(Cl)cc2c1N(C)C(=O)C(F)(F)F
InChIInChI=1S/C13H9ClF3NO3S/c1-18(12(20)13(15,16)17)9-7-5-6(14)3-4-8(7)22-10(9)11(19)21-2/h3-5H,1-2H3
InChIKeyLFWPBONXTDEKPE-UHFFFAOYSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.73
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 2801561
amino-(5-chloro-2-methoxycarbonyl-1-benzothiophen-3-yl)-(3-chloropropylidene)azanium
CID 69098808
methyl 3-methyl-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 58918006
methyl 5-[acetyl(methyl)amino]-3-amino-1-benzothiophene-2-carboxylate
CID 23353227
1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2,2,3,3,4,4,4-heptafluorobutan-1-one
CID 146010797
methyl 3-acetamido-5-(trifluoromethyl)-1-benzothiophene-2-carboxylate
CID 90142347
methyl 3-amino-5-(dimethylcarbamoyl)-1-benzothiophene-2-carboxylate
CID 10588651
methyl 5-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl-(2-methylpropyl)amino]-1-benzothiophene-2-carboxylate
CID 70119648
methyl 6-chloro-2-(trifluoromethylsulfonyloxy)-1-benzothiophene-3-carboxylate
CID 87491517
methyl 6-chloro-2-(2,4-dichlorophenyl)thieno[3,2-b]furan-5-carboxylate
CID 132590869
methyl 5-chloro-3-fluorothiophene-2-carboxylate
CID 71425499
[1-(5-chloro-3-methyl-1-benzothiophen-2-yl)-2-methyl-1-oxopropan-2-yl] acetate
CID 146010820

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate (CID 129011468) is methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccc(Cl)cc2c1N(C)C(=O)C(F)(F)F.
What is the InChIKey of methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate?
The InChIKey is LFWPBONXTDEKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3NO3S/c1-18(12(20)13(15,16)17)9-7-5-6(14)3-4-8(7)22-10(9)11(19)21-2/h3-5H,1-2H3.
What are the key properties of methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate?
methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate has a molecular weight of 351.73 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-3-[methyl-(2,2,2-trifluoroacetyl)amino]-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 129011468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).