[(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate

C15H11F2NO2S — CID 97352996

IUPAC[(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C#N)Cc2ccc(F)cc2F)s1
InChIInChI=1S/C15H11F2NO2S/c1-9-2-5-14(21-9)15(19)20-12(8-18)6-10-3-4-11(16)7-13(10)17/h2-5,7,12H,6H2,1H3/t12-/m1/s1
InChIKeyKHGNPKMBMIUDFV-GFCCVEGCSA-N
MW307.32 g/mol
LogP3.63
Rot. Bonds4

About [(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate

[(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate (PubChem CID 97352996) has the molecular formula C15H11F2NO2S and a molecular weight of 307.32 g/mol. Its IUPAC name is [(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate
PubChem CID97352996
Molecular FormulaC15H11F2NO2S
Molecular Weight307.32 g/mol
Exact Mass307.05
IUPAC Name[(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)O[C@@H](C#N)Cc2ccc(F)cc2F)s1
InChIInChI=1S/C15H11F2NO2S/c1-9-2-5-14(21-9)15(19)20-12(8-18)6-10-3-4-11(16)7-13(10)17/h2-5,7,12H,6H2,1H3/t12-/m1/s1
InChIKeyKHGNPKMBMIUDFV-GFCCVEGCSA-N
XLogP3.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-1-cyano-2-(2,4-difluorophenyl)ethyl] 3,4-dimethoxybenzoate
CID 97352997
(2R)-2-cyano-3-(2,4-difluorophenyl)propanoic acid
CID 129353721
3-methyl-2-(5-methylthiophene-2-carbonyl)butanenitrile
CID 61312400
[(3-fluorophenyl)-pyridin-2-ylmethyl] 5-methylthiophene-2-carboxylate
CID 56528272
N-[(2S)-2-(2,4-difluorophenyl)-2-hydroxyethyl]-5-methylthiophene-2-carboxamide
CID 38524814
2-(4-bromo-2-fluorophenyl)-1-(5-methylthiophen-2-yl)ethanone
CID 114968514
2-(5-methylthiophene-2-carbonyl)pentanenitrile
CID 79405911
2-[[2-(2,4-difluorophenyl)ethylamino]methyl]-3-methylbutanenitrile
CID 115254633
(2R)-2-[(2,4-difluorophenyl)methyl]butanoic acid
CID 94371784
N-(2-cyanopropyl)-N,5-dimethylthiophene-2-carboxamide
CID 55207587
N-(2,5-difluorophenyl)-5-methylthiophene-2-carboxamide
CID 16583786
1-(2,4-difluorophenyl)butan-2-ol
CID 23056492

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate (CID 97352996) is [(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)O[C@@H](C#N)Cc2ccc(F)cc2F)s1.
What is the InChIKey of [(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is KHGNPKMBMIUDFV-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H11F2NO2S/c1-9-2-5-14(21-9)15(19)20-12(8-18)6-10-3-4-11(16)7-13(10)17/h2-5,7,12H,6H2,1H3/t12-/m1/s1.
What are the key properties of [(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate?
[(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 307.32 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-cyano-2-(2,4-difluorophenyl)ethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 97352996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).