methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C19H18F3NO4S — CID 5000872

IUPACmethyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2cccc(C(F)(F)F)c2)sc2c1CCCC2
InChIInChI=1S/C19H18F3NO4S/c1-26-18(25)16-13-7-2-3-8-14(13)28-17(16)23-15(24)10-27-12-6-4-5-11(9-12)19(20,21)22/h4-6,9H,2-3,7-8,10H2,1H3,(H,23,24)
InChIKeyHVNXKZUZYGGMOB-UHFFFAOYSA-N
MW413.42 g/mol
LogP4.45
Rot. Bonds5

About methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 5000872) has the molecular formula C19H18F3NO4S and a molecular weight of 413.42 g/mol. Its IUPAC name is methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID5000872
Molecular FormulaC19H18F3NO4S
Molecular Weight413.42 g/mol
Exact Mass413.09
IUPAC Namemethyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2cccc(C(F)(F)F)c2)sc2c1CCCC2
InChIInChI=1S/C19H18F3NO4S/c1-26-18(25)16-13-7-2-3-8-14(13)28-17(16)23-15(24)10-27-12-6-4-5-11(9-12)19(20,21)22/h4-6,9H,2-3,7-8,10H2,1H3,(H,23,24)
InChIKeyHVNXKZUZYGGMOB-UHFFFAOYSA-N
XLogP4.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 5000872) is methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2cccc(C(F)(F)F)c2)sc2c1CCCC2.
What is the InChIKey of methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HVNXKZUZYGGMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4S/c1-26-18(25)16-13-7-2-3-8-14(13)28-17(16)23-15(24)10-27-12-6-4-5-11(9-12)19(20,21)22/h4-6,9H,2-3,7-8,10H2,1H3,(H,23,24).
What are the key properties of methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 413.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[3-(trifluoromethyl)phenoxy]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 5000872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).