methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate

C20H16Cl3F3N2O4S2 — CID 71467511

IUPACmethyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1sc(C2=NOC(c3sc(Cl)c(Cl)c3Cl)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C20H16Cl3F3N2O4S2/c1-31-11(29)7-27-18(30)15-9-5-3-2-4-8(9)14(33-15)10-6-19(32-28-10,20(24,25)26)16-12(21)13(22)17(23)34-16/h2-7H2,1H3,(H,27,30)
InChIKeyQCYFYQGAJCWISE-UHFFFAOYSA-N
MW575.85 g/mol
LogP6.13
Rot. Bonds5

About methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate

methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate (PubChem CID 71467511) has the molecular formula C20H16Cl3F3N2O4S2 and a molecular weight of 575.85 g/mol. Its IUPAC name is methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate
PubChem CID71467511
Molecular FormulaC20H16Cl3F3N2O4S2
Molecular Weight575.85 g/mol
Exact Mass573.96
IUPAC Namemethyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1sc(C2=NOC(c3sc(Cl)c(Cl)c3Cl)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C20H16Cl3F3N2O4S2/c1-31-11(29)7-27-18(30)15-9-5-3-2-4-8(9)14(33-15)10-6-19(32-28-10,20(24,25)26)16-12(21)13(22)17(23)34-16/h2-7H2,1H3,(H,27,30)
InChIKeyQCYFYQGAJCWISE-UHFFFAOYSA-N
XLogP6.13
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.85
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate (CID 71467511) is methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate is COC(=O)CNC(=O)c1sc(C2=NOC(c3sc(Cl)c(Cl)c3Cl)(C(F)(F)F)C2)c2c1CCCC2.
What is the InChIKey of methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate?
The InChIKey is QCYFYQGAJCWISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl3F3N2O4S2/c1-31-11(29)7-27-18(30)15-9-5-3-2-4-8(9)14(33-15)10-6-19(32-28-10,20(24,25)26)16-12(21)13(22)17(23)34-16/h2-7H2,1H3,(H,27,30).
What are the key properties of methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate?
methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate has a molecular weight of 575.85 g/mol, XLogP of 6.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[5-(3,4,5-trichlorothiophen-2-yl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate is sourced from PubChem (CID 71467511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).