methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate

C18H12F3NO3S — CID 7673157

IUPACmethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2ccccc12
InChIInChI=1S/C18H12F3NO3S/c1-25-17(24)14-12-7-2-3-8-13(12)26-16(14)22-15(23)10-5-4-6-11(9-10)18(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyDWPVVFYYNUXCHN-UHFFFAOYSA-N
MW379.36 g/mol
LogP4.96
Rot. Bonds3

About methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate

methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate (PubChem CID 7673157) has the molecular formula C18H12F3NO3S and a molecular weight of 379.36 g/mol. Its IUPAC name is methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
PubChem CID7673157
Molecular FormulaC18H12F3NO3S
Molecular Weight379.36 g/mol
Exact Mass379.05
IUPAC Namemethyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2ccccc12
InChIInChI=1S/C18H12F3NO3S/c1-25-17(24)14-12-7-2-3-8-13(12)26-16(14)22-15(23)10-5-4-6-11(9-10)18(19,20)21/h2-9H,1H3,(H,22,23)
InChIKeyDWPVVFYYNUXCHN-UHFFFAOYSA-N
XLogP4.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)-1-benzothiophene-3-carboxylate
CID 7673173
methyl 2-[[4-[methyl(propan-2-yl)sulfamoyl]benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 44993490
N,4,5-trimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxamide
CID 7520896
methyl 2-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]-1-benzothiophene-3-carboxylate
CID 7673158
5-methyl-4-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxamide
CID 55571774
N-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 7474999
methyl 2-[(4-chlorobenzoyl)amino]-4-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]thiophene-3-carboxylate
CID 3135261
N-[3-[3-(trifluoromethyl)benzoyl]thieno[2,3-c]pyridin-2-yl]acetamide
CID 71423053
ethyl 5,5,7,7-tetramethyl-2-[[3-(trifluoromethyl)benzoyl]amino]-4,6-dihydrothieno[2,3-c]pyridine-3-carboxylate
CID 3369210
methyl 2-[[3-[(3-methoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamoyl]benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4161537
5-[[3-(trifluoromethyl)benzoyl]amino]thiophene-2-carboxylic acid
CID 43474861
N-(2-propan-2-ylphenyl)-3-(trifluoromethyl)benzamide
CID 2678500

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate (CID 7673157) is methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)c2cccc(C(F)(F)F)c2)sc2ccccc12.
What is the InChIKey of methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
The InChIKey is DWPVVFYYNUXCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3NO3S/c1-25-17(24)14-12-7-2-3-8-13(12)26-16(14)22-15(23)10-5-4-6-11(9-10)18(19,20)21/h2-9H,1H3,(H,22,23).
What are the key properties of methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate?
methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate has a molecular weight of 379.36 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(trifluoromethyl)benzoyl]amino]-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7673157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).