(2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide

C17H16N2O3S — CID 98169079

IUPAC(2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide
SMILESCSc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2cc(C)ccc2C)o1
InChIInChI=1S/C17H16N2O3S/c1-10-4-5-11(2)13(8-10)19-17(21)12(9-18)16(20)14-6-7-15(22-14)23-3/h4-8,12H,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyLSQAXXZHKNTTAV-GFCCVEGCSA-N
MW328.39 g/mol
LogP3.58
Rot. Bonds5

About (2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide

(2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide (PubChem CID 98169079) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is (2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide
PubChem CID98169079
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Name(2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide
SMILESCSc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2cc(C)ccc2C)o1
InChIInChI=1S/C17H16N2O3S/c1-10-4-5-11(2)13(8-10)19-17(21)12(9-18)16(20)14-6-7-15(22-14)23-3/h4-8,12H,1-3H3,(H,19,21)/t12-/m1/s1
InChIKeyLSQAXXZHKNTTAV-GFCCVEGCSA-N
XLogP3.58
TPSA83.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide 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

(2S)-2-cyano-N-(2,5-dimethylphenyl)-3-oxo-3-(3,4,5-trifluorophenyl)propanamide
CID 98142098
2-(cyanomethylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82180831
2-(3-cyanopropylsulfanyl)-N-(2,5-dimethylphenyl)propanamide
CID 82183060
2-cyano-N-(2,5-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)propanamide
CID 5005975
2-chloro-N-(2,5-dimethylphenyl)propanamide
CID 25218955
N-(2,5-dimethylphenyl)-2-[4-(2-methylpropyl)phenyl]propanamide
CID 4681901
1-[5-(2,5-dimethylphenyl)sulfanylfuran-2-yl]ethanone
CID 104651891
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
2-bromo-N-(2,5-dimethylphenyl)-3-methylbutanamide
CID 24710246
(2R)-N-(2,5-dimethylphenyl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]-2-phenylacetamide
CID 9103359
(2S)-N-(2,5-dimethylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 8734713
(2S)-2-(2,5-difluorophenyl)sulfanyl-N-(2,5-dimethylphenyl)propanamide
CID 9062922

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide?
The IUPAC name of (2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide (CID 98169079) is (2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide.
What is the SMILES notation for (2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide?
The canonical SMILES for (2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide is CSc1ccc(C(=O)[C@@H](C#N)C(=O)Nc2cc(C)ccc2C)o1.
What is the InChIKey of (2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide?
The InChIKey is LSQAXXZHKNTTAV-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-10-4-5-11(2)13(8-10)19-17(21)12(9-18)16(20)14-6-7-15(22-14)23-3/h4-8,12H,1-3H3,(H,19,21)/t12-/m1/s1.
What are the key properties of (2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide?
(2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide has a molecular weight of 328.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylsulfanylfuran-2-yl)-3-oxopropanamide is sourced from PubChem (CID 98169079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).