[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate

C16H16N2O3S2 — CID 8955955

IUPAC[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1C
InChIInChI=1S/C16H16N2O3S2/c1-4-13-9(2)5-14(23-13)16(20)21-7-12(19)11(6-17)15-18-10(3)8-22-15/h5,8,11H,4,7H2,1-3H3/t11-/m1/s1
InChIKeyDIKBINNYHMZEFP-LLVKDONJSA-N
MW348.45 g/mol
LogP3.42
Rot. Bonds6

About [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate (PubChem CID 8955955) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate
PubChem CID8955955
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate
SMILESCCc1sc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1C
InChIInChI=1S/C16H16N2O3S2/c1-4-13-9(2)5-14(23-13)16(20)21-7-12(19)11(6-17)15-18-10(3)8-22-15/h5,8,11H,4,7H2,1-3H3/t11-/m1/s1
InChIKeyDIKBINNYHMZEFP-LLVKDONJSA-N
XLogP3.42
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate 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

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-chloro-2-fluorobenzoate
CID 8619860
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-methylbut-2-enoate
CID 8936558
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate
CID 8863649
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(dimethylamino)benzoate
CID 8010201
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 8941142
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 1-hydroxynaphthalene-2-carboxylate
CID 8956707
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3,4,5-trichloropyridine-2-carboxylate
CID 8010174
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-methyl-2-phenyl-1,3-thiazole-5-carboxylate
CID 8724410
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-fluoro-4-methoxybenzoate
CID 8876280
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-methyl-4-phenyl-1,3-thiazole-5-carboxylate
CID 8617506
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate
CID 8011057
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(2,5-dimethylpyrrol-1-yl)thiophene-3-carboxylate
CID 9066299

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate (CID 8955955) is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate.
What is the SMILES notation for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The canonical SMILES for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate is CCc1sc(C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1C.
What is the InChIKey of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate?
The InChIKey is DIKBINNYHMZEFP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-4-13-9(2)5-14(23-13)16(20)21-7-12(19)11(6-17)15-18-10(3)8-22-15/h5,8,11H,4,7H2,1-3H3/t11-/m1/s1.
What are the key properties of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate?
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 3.42, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 5-ethyl-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 8955955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).