N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

C21H24Cl2N2O2S — CID 24553211

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C21H24Cl2N2O2S/c1-2-25(13-19(26)24-20-15(22)9-7-10-16(20)23)21(27)18-12-14-8-5-3-4-6-11-17(14)28-18/h7,9-10,12H,2-6,8,11,13H2,1H3,(H,24,26)
InChIKeyZEBIMOMKSQJSCL-UHFFFAOYSA-N
MW439.41 g/mol
LogP5.81
Rot. Bonds5

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 24553211) has the molecular formula C21H24Cl2N2O2S and a molecular weight of 439.41 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID24553211
Molecular FormulaC21H24Cl2N2O2S
Molecular Weight439.41 g/mol
Exact Mass438.09
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C21H24Cl2N2O2S/c1-2-25(13-19(26)24-20-15(22)9-7-10-16(20)23)21(27)18-12-14-8-5-3-4-6-11-17(14)28-18/h7,9-10,12H,2-6,8,11,13H2,1H3,(H,24,26)
InChIKeyZEBIMOMKSQJSCL-UHFFFAOYSA-N
XLogP5.81
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.41
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 27807231
N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18281791
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide
CID 25314718
ethyl 2-[ethyl(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetate
CID 61021147
N-[3-(4-carbamoylanilino)-3-oxopropyl]-N-ethyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 24670488
N-[(2-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 112790260
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18104437
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 17497686
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide
CID 25313237
2-bromo-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylbenzamide
CID 34169565
4-tert-butyl-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethylbenzamide
CID 25313738
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-[[(2S)-oxolan-2-yl]methyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 8002175

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 24553211) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is ZEBIMOMKSQJSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O2S/c1-2-25(13-19(26)24-20-15(22)9-7-10-16(20)23)21(27)18-12-14-8-5-3-4-6-11-17(14)28-18/h7,9-10,12H,2-6,8,11,13H2,1H3,(H,24,26).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 439.41 g/mol, XLogP of 5.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 24553211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).