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

C22H19Cl2F3N2O4S — CID 71467510

IUPACmethyl 2-[[3-[5-(3,5-dichlorophenyl)-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(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C22H19Cl2F3N2O4S/c1-32-17(30)10-28-20(31)19-15-5-3-2-4-14(15)18(34-19)16-9-21(33-29-16,22(25,26)27)11-6-12(23)8-13(24)7-11/h6-8H,2-5,9-10H2,1H3,(H,28,31)
InChIKeyXADBTRUUOLHATC-UHFFFAOYSA-N
MW535.37 g/mol
LogP5.42
Rot. Bonds5

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

methyl 2-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate (PubChem CID 71467510) has the molecular formula C22H19Cl2F3N2O4S and a molecular weight of 535.37 g/mol. Its IUPAC name is methyl 2-[[3-[5-(3,5-dichlorophenyl)-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-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate
PubChem CID71467510
Molecular FormulaC22H19Cl2F3N2O4S
Molecular Weight535.37 g/mol
Exact Mass534.04
IUPAC Namemethyl 2-[[3-[5-(3,5-dichlorophenyl)-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(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2
InChIInChI=1S/C22H19Cl2F3N2O4S/c1-32-17(30)10-28-20(31)19-15-5-3-2-4-14(15)18(34-19)16-9-21(33-29-16,22(25,26)27)11-6-12(23)8-13(24)7-11/h6-8H,2-5,9-10H2,1H3,(H,28,31)
InChIKeyXADBTRUUOLHATC-UHFFFAOYSA-N
XLogP5.42
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.37
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3-[5-(3,5-dichlorophenyl)-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-(3,5-dichlorophenyl)-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-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate (CID 71467510) is methyl 2-[[3-[5-(3,5-dichlorophenyl)-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-(3,5-dichlorophenyl)-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-(3,5-dichlorophenyl)-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(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)c2c1CCCC2.
What is the InChIKey of methyl 2-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate?
The InChIKey is XADBTRUUOLHATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2F3N2O4S/c1-32-17(30)10-28-20(31)19-15-5-3-2-4-14(15)18(34-19)16-9-21(33-29-16,22(25,26)27)11-6-12(23)8-13(24)7-11/h6-8H,2-5,9-10H2,1H3,(H,28,31).
What are the key properties of methyl 2-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate?
methyl 2-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate has a molecular weight of 535.37 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-4,5,6,7-tetrahydro-2-benzothiophene-1-carbonyl]amino]acetate is sourced from PubChem (CID 71467510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).