6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide

C21H21Cl2NO5S — CID 118656102

IUPAC6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2cc(OCc3ccc(Cl)cc3Cl)ccc2c1OCOC
InChIInChI=1S/C21H21Cl2NO5S/c1-26-8-7-24-21(25)20-19(29-12-27-2)16-6-5-15(10-18(16)30-20)28-11-13-3-4-14(22)9-17(13)23/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,24,25)
InChIKeyBHRBMXVMKINUDM-UHFFFAOYSA-N
MW470.37 g/mol
LogP5.15
Rot. Bonds10

About 6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide

6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide (PubChem CID 118656102) has the molecular formula C21H21Cl2NO5S and a molecular weight of 470.37 g/mol. Its IUPAC name is 6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide
PubChem CID118656102
Molecular FormulaC21H21Cl2NO5S
Molecular Weight470.37 g/mol
Exact Mass469.05
IUPAC Name6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide
SMILESCOCCNC(=O)c1sc2cc(OCc3ccc(Cl)cc3Cl)ccc2c1OCOC
InChIInChI=1S/C21H21Cl2NO5S/c1-26-8-7-24-21(25)20-19(29-12-27-2)16-6-5-15(10-18(16)30-20)28-11-13-3-4-14(22)9-17(13)23/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,24,25)
InChIKeyBHRBMXVMKINUDM-UHFFFAOYSA-N
XLogP5.15
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.37
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-dichlorophenyl)-N-[[4-(2-methoxyethoxy)phenyl]methyl]acetamide
CID 55662831
5-[6-[(2,4-dichlorophenyl)methoxy]-1-benzothiophen-3-yl]-4-oxopentanoic acid
CID 162168859
2-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 46065955
4-[(2-chlorophenyl)methoxy]-N-(2-methoxyethyl)benzamide
CID 6462098
methyl 4-[3-[(2,4-dichlorophenyl)methoxy]phenoxy]butanoate
CID 123685242
5-[2-(2,4-dichlorophenyl)ethylamino]-N-(2-methoxyethyl)pyridine-2-carboxamide
CID 109183900
(4-chlorophenyl)-[4-[(2,4-dichlorophenyl)methoxy]phenyl]methanone
CID 3914147
3-chloro-N-[(2,4-dimethoxyphenyl)methyl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 23654372
1-[2-[(2,4-dichlorophenyl)methoxy]-4-methoxyphenyl]ethanone
CID 78906437
N-(3-aminopropyl)-3,6-dichloro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119408040
6-chloro-N-[(4-fluorophenyl)methyl]-3-methoxy-1-benzothiophene-2-carboxamide
CID 50846058
2-[(3,4-dimethylphenoxy)methyl]-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 50746403

Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide (CID 118656102) is 6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide is COCCNC(=O)c1sc2cc(OCc3ccc(Cl)cc3Cl)ccc2c1OCOC.
What is the InChIKey of 6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide?
The InChIKey is BHRBMXVMKINUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2NO5S/c1-26-8-7-24-21(25)20-19(29-12-27-2)16-6-5-15(10-18(16)30-20)28-11-13-3-4-14(22)9-17(13)23/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,24,25).
What are the key properties of 6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide?
6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide has a molecular weight of 470.37 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dichlorophenyl)methoxy]-N-(2-methoxyethyl)-3-(methoxymethoxy)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 118656102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).