N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide

C19H15Cl2N3O4S — CID 25314718

IUPACN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C19H15Cl2N3O4S/c1-2-23(10-17(25)22-18-13(20)4-3-5-14(18)21)19(26)16-9-11-8-12(24(27)28)6-7-15(11)29-16/h3-9H,2,10H2,1H3,(H,22,25)
InChIKeyXXTDHKBXAXAEET-UHFFFAOYSA-N
MW452.32 g/mol
LogP5.22
Rot. Bonds6

About N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide

N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide (PubChem CID 25314718) has the molecular formula C19H15Cl2N3O4S and a molecular weight of 452.32 g/mol. Its IUPAC name is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide
PubChem CID25314718
Molecular FormulaC19H15Cl2N3O4S
Molecular Weight452.32 g/mol
Exact Mass451.02
IUPAC NameN-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide
SMILESCCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1
InChIInChI=1S/C19H15Cl2N3O4S/c1-2-23(10-17(25)22-18-13(20)4-3-5-14(18)21)19(26)16-9-11-8-12(24(27)28)6-7-15(11)29-16/h3-9H,2,10H2,1H3,(H,22,25)
InChIKeyXXTDHKBXAXAEET-UHFFFAOYSA-N
XLogP5.22
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.32
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-5-nitro-1-benzothiophene-2-carboxamide
CID 17406719
2-chloro-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-4-nitrobenzamide
CID 7927462
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-2-carboxamide
CID 24553211
ethyl 3-[[2-(2,6-dichloroanilino)-2-oxoethyl]-ethylcarbamoyl]-5-nitrobenzoate
CID 25313437
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-methyl-3-nitrobenzamide
CID 24553223
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitrobenzamide
CID 7942128
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-2-(4-nitrophenyl)sulfanylpropanamide
CID 134061563
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-4-nitrobenzamide
CID 40605982
5-nitro-1-benzothiophene-2-carbonyl chloride
CID 2794619
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-1H-indole-2-carboxamide
CID 25313237
2-[2-methoxyethyl-(5-nitro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 119189388
2-chloro-N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-4-fluorobenzamide
CID 34169732

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide (CID 25314718) is N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide is CCN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cc2cc([N+](=O)[O-])ccc2s1.
What is the InChIKey of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide?
The InChIKey is XXTDHKBXAXAEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O4S/c1-2-23(10-17(25)22-18-13(20)4-3-5-14(18)21)19(26)16-9-11-8-12(24(27)28)6-7-15(11)29-16/h3-9H,2,10H2,1H3,(H,22,25).
What are the key properties of N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide?
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide has a molecular weight of 452.32 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-ethyl-5-nitro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 25314718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).