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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2-methylpropyl)propanamide
CID 24500982
N-butan-2-yl-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 43032379
ethyl 2-[[3-cyano-4-(4-fluorophenyl)-6-thiophen-2-yl-2-pyridinyl]sulfanyl]propanoate
CID 3960465
2-methyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 15325355
2-(2-aminophenyl)sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726264
2-(dimethylamino)-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 2726258
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-[4-(dimethylamino)phenyl]acetamide
CID 16564036
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)acetamide
CID 5224028
ethyl 2-[(3-cyano-4,6-dimethyl-2-pyridinyl)sulfanyl]-3-oxobutanoate
CID 5120726
(2R)-N-[3,5-bis(trifluoromethyl)phenyl]-2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylacetamide
CID 97292555
ethyl (2R)-2-[(3-cyano-6-thiophen-2-yl-2-pyridinyl)sulfanyl]propanoate
CID 690947
2-[[3-cyano-6-thiophen-2-yl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 1301831

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).