2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide

C14H12Cl2N2O2S — CID 91641622

IUPAC2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide
SMILESN#CC(C(=O)CSc1cc(Cl)ccc1Cl)C(=O)NC1CC1
InChIInChI=1S/C14H12Cl2N2O2S/c15-8-1-4-11(16)13(5-8)21-7-12(19)10(6-17)14(20)18-9-2-3-9/h1,4-5,9-10H,2-3,7H2,(H,18,20)
InChIKeyMVDLJYHJZKVPBQ-UHFFFAOYSA-N
MW343.24 g/mol
LogP3.07
Rot. Bonds6

About 2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide

2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide (PubChem CID 91641622) has the molecular formula C14H12Cl2N2O2S and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide.

Molecular Properties

Compound Name2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide
PubChem CID91641622
Molecular FormulaC14H12Cl2N2O2S
Molecular Weight343.24 g/mol
Exact Mass342.00
IUPAC Name2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide
SMILESN#CC(C(=O)CSc1cc(Cl)ccc1Cl)C(=O)NC1CC1
InChIInChI=1S/C14H12Cl2N2O2S/c15-8-1-4-11(16)13(5-8)21-7-12(19)10(6-17)14(20)18-9-2-3-9/h1,4-5,9-10H,2-3,7H2,(H,18,20)
InChIKeyMVDLJYHJZKVPBQ-UHFFFAOYSA-N
XLogP3.07
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 53.07
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

3-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]cyclopentane-1-carboxylic acid
CID 66032727
N-cyclopropyl-4-[(2,5-dichlorophenyl)sulfanylmethyl]benzamide
CID 8623361
N-cyclopropyl-4-[[2-(2,5-dichlorophenyl)sulfanylacetyl]amino]benzamide
CID 55489180
[2-(cyclopropylamino)-2-oxoethyl]-[2-(2,5-dichlorophenyl)sulfanylethyl]-methylazanium
CID 8909551
2-(2,5-dichlorophenyl)sulfanyl-1-(oxolan-3-yl)ethanone
CID 104693468
2-(2,5-dichlorophenyl)sulfanyl-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11917970
N-(4-aminocyclohexyl)-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 119477035
cis-(1R,2R)-N-(cyanomethyl)-2-[(2,5-dichlorophenyl)sulfanylmethyl]cyclohexane-1-carboxamide
CID 11530527
2-(2,5-dichlorophenyl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3497749
(2R)-N-cyclohexyl-2-(2,5-dichlorophenyl)sulfanylpropanamide
CID 7870552
2-cyano-N-cyclohexyl-3-[2-(2,4-dichlorophenyl)ethylimino]butanamide
CID 7368156
methyl 1-[2-(2,5-dichlorophenyl)sulfanylacetyl]pyrrolidine-3-carboxylate
CID 112733616

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide?
The IUPAC name of 2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide (CID 91641622) is 2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide.
What is the SMILES notation for 2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide?
The canonical SMILES for 2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide is N#CC(C(=O)CSc1cc(Cl)ccc1Cl)C(=O)NC1CC1.
What is the InChIKey of 2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide?
The InChIKey is MVDLJYHJZKVPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2S/c15-8-1-4-11(16)13(5-8)21-7-12(19)10(6-17)14(20)18-9-2-3-9/h1,4-5,9-10H,2-3,7H2,(H,18,20).
What are the key properties of 2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide?
2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide has a molecular weight of 343.24 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-cyclopropyl-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanamide is sourced from PubChem (CID 91641622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).