(2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide

C16H12F2N2O2S — CID 98463823

IUPAC(2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide
SMILESCCc1ccsc1C(=O)[C@@H](C#N)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H12F2N2O2S/c1-2-9-5-6-23-15(9)14(21)11(8-19)16(22)20-13-4-3-10(17)7-12(13)18/h3-7,11H,2H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyNWLWPMKBUBGHKG-LLVKDONJSA-N
MW334.35 g/mol
LogP3.55
Rot. Bonds5

About (2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide

(2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide (PubChem CID 98463823) has the molecular formula C16H12F2N2O2S and a molecular weight of 334.35 g/mol. Its IUPAC name is (2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide
PubChem CID98463823
Molecular FormulaC16H12F2N2O2S
Molecular Weight334.35 g/mol
Exact Mass334.06
IUPAC Name(2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide
SMILESCCc1ccsc1C(=O)[C@@H](C#N)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C16H12F2N2O2S/c1-2-9-5-6-23-15(9)14(21)11(8-19)16(22)20-13-4-3-10(17)7-12(13)18/h3-7,11H,2H2,1H3,(H,20,22)/t11-/m1/s1
InChIKeyNWLWPMKBUBGHKG-LLVKDONJSA-N
XLogP3.55
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(2,4-difluorophenyl)propanamide
CID 55208250
3-[(2,4-difluorophenyl)carbamoylamino]thiophene-2-carboxylic acid
CID 43214101
N-(2,4-difluorophenyl)-2-methylpentanamide
CID 2904798
2-amino-N-(2,4-difluorophenyl)butanamide
CID 43649437
1-(3-cyanopropyl)-3-(2,4-difluorophenyl)urea
CID 62667576
1-(2-cyanoethyl)-3-(2,4-difluorophenyl)urea
CID 60676650
3-bromo-N-(2,4-difluorophenyl)thiophene-2-carboxamide
CID 47231630
1-(2,4-difluorophenyl)-3-pentan-3-ylurea
CID 6469007
2-cyano-N-(2,4-difluorophenyl)-2-methylbutanamide
CID 113270152
N'-(2,6-diethylphenyl)-N-(2,4-difluorophenyl)propanediamide
CID 108954543
1-N-(2,4-difluorophenyl)-4-N-(2-ethylphenyl)benzene-1,4-dicarboxamide
CID 109049743
1-(2-cyano-4-fluorophenyl)-3-(2,4-difluorophenyl)urea
CID 115279853

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide?
The IUPAC name of (2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide (CID 98463823) is (2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide.
What is the SMILES notation for (2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide?
The canonical SMILES for (2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide is CCc1ccsc1C(=O)[C@@H](C#N)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of (2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide?
The InChIKey is NWLWPMKBUBGHKG-LLVKDONJSA-N. The full InChI is InChI=1S/C16H12F2N2O2S/c1-2-9-5-6-23-15(9)14(21)11(8-19)16(22)20-13-4-3-10(17)7-12(13)18/h3-7,11H,2H2,1H3,(H,20,22)/t11-/m1/s1.
What are the key properties of (2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide?
(2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide has a molecular weight of 334.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-(2,4-difluorophenyl)-3-(3-ethylthiophen-2-yl)-3-oxopropanamide is sourced from PubChem (CID 98463823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).