[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate

C20H16N2O3S2 — CID 8011057

IUPAC[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C20H16N2O3S2/c1-12-3-5-14(6-4-12)15-7-8-26-18(15)20(24)25-10-17(23)16(9-21)19-22-13(2)11-27-19/h3-8,11,16H,10H2,1-2H3/t16-/m1/s1
InChIKeyISFBVTPWGPKCKM-MRXNPFEDSA-N
MW396.49 g/mol
LogP4.52
Rot. Bonds6

About [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate

[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate (PubChem CID 8011057) has the molecular formula C20H16N2O3S2 and a molecular weight of 396.49 g/mol. Its IUPAC name is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate
PubChem CID8011057
Molecular FormulaC20H16N2O3S2
Molecular Weight396.49 g/mol
Exact Mass396.06
IUPAC Name[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate
SMILESCc1ccc(-c2ccsc2C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1
InChIInChI=1S/C20H16N2O3S2/c1-12-3-5-14(6-4-12)15-7-8-26-18(15)20(24)25-10-17(23)16(9-21)19-22-13(2)11-27-19/h3-8,11,16H,10H2,1-2H3/t16-/m1/s1
InChIKeyISFBVTPWGPKCKM-MRXNPFEDSA-N
XLogP4.52
TPSA80.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate with MolForge

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Related Compounds

[3-Cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-[2-(dimethylamino)-2-oxoethyl]sulfanylbenzoate
CID 16258677
[3-Cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4847357
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate
CID 8010206
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2,6-difluorobenzoate
CID 8010207
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluoro-3-methyl-1-benzothiophene-2-carboxylate
CID 8010610
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-(trifluoromethylsulfanyl)benzoate
CID 8263849
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8761754
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 8761757
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate
CID 8861238
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 4-fluorobenzoate
CID 8861245
[(3S)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate
CID 8863649
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 2-(trifluoromethyl)benzoate
CID 8863657

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The IUPAC name of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate (CID 8011057) is [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate.
What is the SMILES notation for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The canonical SMILES for [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate is Cc1ccc(-c2ccsc2C(=O)OCC(=O)[C@@H](C#N)c2nc(C)cs2)cc1.
What is the InChIKey of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
The InChIKey is ISFBVTPWGPKCKM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16N2O3S2/c1-12-3-5-14(6-4-12)15-7-8-26-18(15)20(24)25-10-17(23)16(9-21)19-22-13(2)11-27-19/h3-8,11,16H,10H2,1-2H3/t16-/m1/s1.
What are the key properties of [(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate?
[(3R)-3-cyano-3-(4-methyl-1,3-thiazol-2-yl)-2-oxopropyl] 3-(4-methylphenyl)thiophene-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 4.52, 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] 3-(4-methylphenyl)thiophene-2-carboxylate is sourced from PubChem (CID 8011057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).