ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C16H20ClF3N2O4S — CID 2765852

IUPACethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CSc1ncc(C(F)(F)F)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClF3N2O4S/c1-5-25-13(23)11(22-14(24)26-15(2,3)4)8-27-12-10(17)6-9(7-21-12)16(18,19)20/h6-7,11H,5,8H2,1-4H3,(H,22,24)
InChIKeyASCVNDYMBOWBAQ-UHFFFAOYSA-N
MW428.86 g/mol
LogP4.30
Rot. Bonds6

About ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 2765852) has the molecular formula C16H20ClF3N2O4S and a molecular weight of 428.86 g/mol. Its IUPAC name is ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID2765852
Molecular FormulaC16H20ClF3N2O4S
Molecular Weight428.86 g/mol
Exact Mass428.08
IUPAC Nameethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCCOC(=O)C(CSc1ncc(C(F)(F)F)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20ClF3N2O4S/c1-5-25-13(23)11(22-14(24)26-15(2,3)4)8-27-12-10(17)6-9(7-21-12)16(18,19)20/h6-7,11H,5,8H2,1-4H3,(H,22,24)
InChIKeyASCVNDYMBOWBAQ-UHFFFAOYSA-N
XLogP4.30
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.86
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 2765852) is ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CCOC(=O)C(CSc1ncc(C(F)(F)F)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is ASCVNDYMBOWBAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClF3N2O4S/c1-5-25-13(23)11(22-14(24)26-15(2,3)4)8-27-12-10(17)6-9(7-21-12)16(18,19)20/h6-7,11H,5,8H2,1-4H3,(H,22,24).
What are the key properties of ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 428.86 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 2765852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).