ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate

C17H13F3N2O3S2 — CID 1282692

IUPACethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(C)=O
InChIInChI=1S/C17H13F3N2O3S2/c1-3-25-16(24)14(9(2)23)27-15-10(8-21)11(17(18,19)20)7-12(22-15)13-5-4-6-26-13/h4-7,14H,3H2,1-2H3/t14-/m1/s1
InChIKeyTVVPUJNOJXICNT-CQSZACIVSA-N
MW414.43 g/mol
LogP4.31
Rot. Bonds6

About ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate

ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate (PubChem CID 1282692) has the molecular formula C17H13F3N2O3S2 and a molecular weight of 414.43 g/mol. Its IUPAC name is ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
PubChem CID1282692
Molecular FormulaC17H13F3N2O3S2
Molecular Weight414.43 g/mol
Exact Mass414.03
IUPAC Nameethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(C)=O
InChIInChI=1S/C17H13F3N2O3S2/c1-3-25-16(24)14(9(2)23)27-15-10(8-21)11(17(18,19)20)7-12(22-15)13-5-4-6-26-13/h4-7,14H,3H2,1-2H3/t14-/m1/s1
InChIKeyTVVPUJNOJXICNT-CQSZACIVSA-N
XLogP4.31
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate (CID 1282692) is ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate is CCOC(=O)[C@H](Sc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N)C(C)=O.
What is the InChIKey of ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
The InChIKey is TVVPUJNOJXICNT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H13F3N2O3S2/c1-3-25-16(24)14(9(2)23)27-15-10(8-21)11(17(18,19)20)7-12(22-15)13-5-4-6-26-13/h4-7,14H,3H2,1-2H3/t14-/m1/s1.
What are the key properties of ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate?
ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate has a molecular weight of 414.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 1282692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).