N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide

C20H20Cl2N2O2S — CID 4148471

IUPACN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
SMILESN#Cc1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCCC2
InChIInChI=1S/C20H20Cl2N2O2S/c21-13-8-9-17(16(22)11-13)26-10-4-7-19(25)24-20-15(12-23)14-5-2-1-3-6-18(14)27-20/h8-9,11H,1-7,10H2,(H,24,25)
InChIKeyVWKVLLIDQZWVEV-UHFFFAOYSA-N
MW423.37 g/mol
LogP5.99
Rot. Bonds6

About N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide (PubChem CID 4148471) has the molecular formula C20H20Cl2N2O2S and a molecular weight of 423.37 g/mol. Its IUPAC name is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide.

Molecular Properties

Compound NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
PubChem CID4148471
Molecular FormulaC20H20Cl2N2O2S
Molecular Weight423.37 g/mol
Exact Mass422.06
IUPAC NameN-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
SMILESN#Cc1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCCC2
InChIInChI=1S/C20H20Cl2N2O2S/c21-13-8-9-17(16(22)11-13)26-10-4-7-19(25)24-20-15(12-23)14-5-2-1-3-6-18(14)27-20/h8-9,11H,1-7,10H2,(H,24,25)
InChIKeyVWKVLLIDQZWVEV-UHFFFAOYSA-N
XLogP5.99
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.37
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide with MolForge

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Related Compounds

propyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4146940
2-(4-chloro-2-methylphenoxy)-N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)acetamide
CID 3548413
N-[3-cyano-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-(2,4-dichlorophenoxy)butanamide
CID 5116893
N-(3-cyano-4,5-dimethylthiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2171070
2-(2-chloro-4-cyanophenoxy)-N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)acetamide
CID 8976306
N-(3-cyanothiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide
CID 2970423
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
3-[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)propanamide
CID 24585966
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[[5-[(2,4-dichlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19632945
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270152
[2-(4-chlorophenyl)-2-oxoethyl] 4-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-4-oxobutanoate
CID 19059644
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)heptanamide
CID 3334122

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide?
The IUPAC name of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide (CID 4148471) is N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide.
What is the SMILES notation for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide?
The canonical SMILES for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide is N#Cc1c(NC(=O)CCCOc2ccc(Cl)cc2Cl)sc2c1CCCCC2.
What is the InChIKey of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide?
The InChIKey is VWKVLLIDQZWVEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O2S/c21-13-8-9-17(16(22)11-13)26-10-4-7-19(25)24-20-15(12-23)14-5-2-1-3-6-18(14)27-20/h8-9,11H,1-7,10H2,(H,24,25).
What are the key properties of N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide?
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide has a molecular weight of 423.37 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-4-(2,4-dichlorophenoxy)butanamide is sourced from PubChem (CID 4148471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).