N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide

C17H16Cl2N2O2S — CID 2171070

IUPACN-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
SMILESCc1sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C#N)c1C
InChIInChI=1S/C17H16Cl2N2O2S/c1-10-11(2)24-17(13(10)9-20)21-16(22)4-3-7-23-15-6-5-12(18)8-14(15)19/h5-6,8H,3-4,7H2,1-2H3,(H,21,22)
InChIKeyPDTVHNAPHCHNDL-UHFFFAOYSA-N
MW383.30 g/mol
LogP5.34
Rot. Bonds6

About N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide

N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide (PubChem CID 2171070) has the molecular formula C17H16Cl2N2O2S and a molecular weight of 383.30 g/mol. Its IUPAC name is N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide.

Molecular Properties

Compound NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
PubChem CID2171070
Molecular FormulaC17H16Cl2N2O2S
Molecular Weight383.30 g/mol
Exact Mass382.03
IUPAC NameN-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
SMILESCc1sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C#N)c1C
InChIInChI=1S/C17H16Cl2N2O2S/c1-10-11(2)24-17(13(10)9-20)21-16(22)4-3-7-23-15-6-5-12(18)8-14(15)19/h5-6,8H,3-4,7H2,1-2H3,(H,21,22)
InChIKeyPDTVHNAPHCHNDL-UHFFFAOYSA-N
XLogP5.34
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.30
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 4148471
N-(3-cyanothiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2970423
4-(4-chloro-2-methylphenoxy)-N-(3-cyano-5-methyl-4-phenylthiophen-2-yl)butanamide
CID 4172635
ethyl 5-acetyl-2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methylthiophene-3-carboxylate
CID 3641317
4-cyano-5-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N,N-diethyl-3-methylthiophene-2-carboxamide
CID 1131537
5-[[3-cyano-4-(2,4-dichlorophenyl)-5-methylthiophen-2-yl]amino]-5-oxopentanoic acid
CID 3357191
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide
CID 5116893
5-[(3-cyano-4,5-dimethylthiophen-2-yl)amino]-5-oxopentanoic acid
CID 766685
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-4-methyl-5-(propan-2-ylcarbamoyl)thiophene-3-carboxylate
CID 17063846
N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802801
methyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5-[(2,5-dichlorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 17064937
1-N',5-N'-bis[4-(2,4-dichlorophenoxy)butanoyl]pentanedihydrazide
CID 3689924

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide?
The IUPAC name of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide (CID 2171070) is N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide.
What is the SMILES notation for N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide?
The canonical SMILES for N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide is Cc1sc(NC(=O)CCCOc2ccc(Cl)cc2Cl)c(C#N)c1C.
What is the InChIKey of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide?
The InChIKey is PDTVHNAPHCHNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2S/c1-10-11(2)24-17(13(10)9-20)21-16(22)4-3-7-23-15-6-5-12(18)8-14(15)19/h5-6,8H,3-4,7H2,1-2H3,(H,21,22).
What are the key properties of N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide?
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide has a molecular weight of 383.30 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide is sourced from PubChem (CID 2171070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).