2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

C22H20F3N3O7S2 — CID 59692391

IUPAC2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCCNC(=O)OCC1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O
InChIInChI=1S/C22H20F3N3O7S2/c1-2-26-19(31)34-12-20(13-6-4-3-5-7-13)11-21(20,18(29)30)28-37(32,33)17-9-8-15(36-17)14-10-16(35-27-14)22(23,24)25/h3-10,28H,2,11-12H2,1H3,(H,26,31)(H,29,30)
InChIKeyXULZKVKXHBBQSZ-UHFFFAOYSA-N
MW559.54 g/mol
LogP3.61
Rot. Bonds9

About 2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid

2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (PubChem CID 59692391) has the molecular formula C22H20F3N3O7S2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
PubChem CID59692391
Molecular FormulaC22H20F3N3O7S2
Molecular Weight559.54 g/mol
Exact Mass559.07
IUPAC Name2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid
SMILESCCNC(=O)OCC1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O
InChIInChI=1S/C22H20F3N3O7S2/c1-2-26-19(31)34-12-20(13-6-4-3-5-7-13)11-21(20,18(29)30)28-37(32,33)17-9-8-15(36-17)14-10-16(35-27-14)22(23,24)25/h3-10,28H,2,11-12H2,1H3,(H,26,31)(H,29,30)
InChIKeyXULZKVKXHBBQSZ-UHFFFAOYSA-N
XLogP3.61
TPSA147.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.54
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid (CID 59692391) is 2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is CCNC(=O)OCC1(c2ccccc2)CC1(NS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)on2)s1)C(=O)O.
What is the InChIKey of 2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is XULZKVKXHBBQSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O7S2/c1-2-26-19(31)34-12-20(13-6-4-3-5-7-13)11-21(20,18(29)30)28-37(32,33)17-9-8-15(36-17)14-10-16(35-27-14)22(23,24)25/h3-10,28H,2,11-12H2,1H3,(H,26,31)(H,29,30).
What are the key properties of 2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid?
2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 559.54 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylcarbamoyloxymethyl)-2-phenyl-1-[[5-[5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]sulfonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 59692391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).