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

C20H22Cl2N2O2S — CID 27807231

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C20H22Cl2N2O2S/c1-24(12-18(25)23-19-14(21)8-6-9-15(19)22)20(26)17-11-13-7-4-2-3-5-10-16(13)27-17/h6,8-9,11H,2-5,7,10,12H2,1H3,(H,23,25)
InChIKeyUJZUXMUJQIVMOZ-UHFFFAOYSA-N
MW425.38 g/mol
LogP5.42
Rot. Bonds4

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

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (PubChem CID 27807231) has the molecular formula C20H22Cl2N2O2S and a molecular weight of 425.38 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
PubChem CID27807231
Molecular FormulaC20H22Cl2N2O2S
Molecular Weight425.38 g/mol
Exact Mass424.08
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
SMILESCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2c(s1)CCCCCC2
InChIInChI=1S/C20H22Cl2N2O2S/c1-24(12-18(25)23-19-14(21)8-6-9-15(19)22)20(26)17-11-13-7-4-2-3-5-10-16(13)27-17/h6,8-9,11H,2-5,7,10,12H2,1H3,(H,23,25)
InChIKeyUJZUXMUJQIVMOZ-UHFFFAOYSA-N
XLogP5.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.38
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 24553211
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 18104437
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 9426402
N-[(2-chlorophenyl)methyl]-N-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 112790260
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 55328408
N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 4820768
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9426403
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-3-(dimethylamino)-N-methylbenzamide
CID 9431771
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-(piperidin-1-ylmethyl)benzamide
CID 27807625
N-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 7947687
N-(cyclohexylmethyl)-2-[[2-(2,6-dichloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 9287227
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N,4-dimethyl-2-oxo-6-thia-1,8-diazatricyclo[7.5.0.03,7]tetradeca-3(7),4,8-triene-5-carboxamide
CID 26959330

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide (CID 27807231) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-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-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2c(s1)CCCCCC2.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
The InChIKey is UJZUXMUJQIVMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O2S/c1-24(12-18(25)23-19-14(21)8-6-9-15(19)22)20(26)17-11-13-7-4-2-3-5-10-16(13)27-17/h6,8-9,11H,2-5,7,10,12H2,1H3,(H,23,25).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide has a molecular weight of 425.38 g/mol, XLogP of 5.42, 4 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-methyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide is sourced from PubChem (CID 27807231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).