N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide

C17H15ClN2O2S — CID 51119464

IUPACN-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide
SMILESCCc1sc(C(=O)C(C#N)C(=O)Nc2ccccc2Cl)cc1C
InChIInChI=1S/C17H15ClN2O2S/c1-3-14-10(2)8-15(23-14)16(21)11(9-19)17(22)20-13-7-5-4-6-12(13)18/h4-8,11H,3H2,1-2H3,(H,20,22)
InChIKeyOVUIZVQTODAVLN-UHFFFAOYSA-N
MW346.84 g/mol
LogP4.23
Rot. Bonds5

About N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide

N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide (PubChem CID 51119464) has the molecular formula C17H15ClN2O2S and a molecular weight of 346.84 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide
PubChem CID51119464
Molecular FormulaC17H15ClN2O2S
Molecular Weight346.84 g/mol
Exact Mass346.05
IUPAC NameN-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide
SMILESCCc1sc(C(=O)C(C#N)C(=O)Nc2ccccc2Cl)cc1C
InChIInChI=1S/C17H15ClN2O2S/c1-3-14-10(2)8-15(23-14)16(21)11(9-19)17(22)20-13-7-5-4-6-12(13)18/h4-8,11H,3H2,1-2H3,(H,20,22)
InChIKeyOVUIZVQTODAVLN-UHFFFAOYSA-N
XLogP4.23
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 54.23
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

(2S)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxo-N-phenylpropanamide
CID 98450182
2-cyano-N-(3,4-dimethoxyphenyl)-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide
CID 87012075
(2S)-N-(2-chlorophenyl)-2-cyano-4-(4-methylphenyl)-3-oxobutanamide
CID 96570962
(2R)-N-(2-chlorophenyl)-2-cyano-4-(2-methoxyphenyl)-3-oxobutanamide
CID 98450255
1-(2-chlorophenyl)-3-(1-cyanopropyl)urea
CID 61124405
(2R)-N-(2-chlorophenyl)-2-cyano-3-oxo-5-phenylpentanamide
CID 98450225
(2R)-N-(2-chlorophenyl)-4-(4-chlorophenyl)-2-cyano-3-oxobutanamide
CID 96570954
N-(2-ethoxyphenyl)-5-ethyl-4-methylthiophene-2-carboxamide
CID 4820666
(2R)-N-(2-chlorophenyl)-2-cyano-3-cyclohexyl-3-oxopropanamide
CID 98450230
1-(2-chlorophenyl)-3-(5-cyano-2-methylphenyl)urea
CID 62105247
N-[2-chloro-5-(propanoylamino)phenyl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 55799419
1-(2-chlorophenyl)-3-(4-ethyl-2-methylphenyl)urea
CID 71013489

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide?
The IUPAC name of N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide (CID 51119464) is N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide?
The canonical SMILES for N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide is CCc1sc(C(=O)C(C#N)C(=O)Nc2ccccc2Cl)cc1C.
What is the InChIKey of N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide?
The InChIKey is OVUIZVQTODAVLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2S/c1-3-14-10(2)8-15(23-14)16(21)11(9-19)17(22)20-13-7-5-4-6-12(13)18/h4-8,11H,3H2,1-2H3,(H,20,22).
What are the key properties of N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide?
N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide has a molecular weight of 346.84 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-cyano-3-(5-ethyl-4-methylthiophen-2-yl)-3-oxopropanamide is sourced from PubChem (CID 51119464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).