2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C20H22Cl2N2O4S — CID 3766739

IUPAC2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCC2
InChIInChI=1S/C20H22Cl2N2O4S/c1-27-9-8-23-19(26)18-13-4-2-3-5-16(13)29-20(18)24-17(25)11-28-15-7-6-12(21)10-14(15)22/h6-7,10H,2-5,8-9,11H2,1H3,(H,23,26)(H,24,25)
InChIKeyOETQZOWVOBUDEM-UHFFFAOYSA-N
MW457.38 g/mol
LogP4.33
Rot. Bonds8

About 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 3766739) has the molecular formula C20H22Cl2N2O4S and a molecular weight of 457.38 g/mol. Its IUPAC name is 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID3766739
Molecular FormulaC20H22Cl2N2O4S
Molecular Weight457.38 g/mol
Exact Mass456.07
IUPAC Name2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOCCNC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCC2
InChIInChI=1S/C20H22Cl2N2O4S/c1-27-9-8-23-19(26)18-13-4-2-3-5-16(13)29-20(18)24-17(25)11-28-15-7-6-12(21)10-14(15)22/h6-7,10H,2-5,8-9,11H2,1H3,(H,23,26)(H,24,25)
InChIKeyOETQZOWVOBUDEM-UHFFFAOYSA-N
XLogP4.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.38
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[2-[2-(2,4-dichlorophenoxy)acetyl]oxyacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23931856
2-[(2,5-dichlorobenzoyl)amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 46813670
2-[[2-(4-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966713
2-[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 43034306
2-[[2-(4-ethylphenoxy)acetyl]amino]-N-(3-methoxypropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 31966575
propyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4146940
2-[[2-(2-chloro-4-cyanophenoxy)acetyl]amino]-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 16565826
methyl (6S)-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 987736
2-[(4-ethoxybenzoyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3146653
2-[[2-(4-chlorophenyl)acetyl]amino]-N-(3-ethoxypropyl)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19114632
ethyl 2-[[2-(2,5-dichlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1107603
2-[(2-benzylsulfanylacetyl)amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 8620973

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 3766739) is 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COCCNC(=O)c1c(NC(=O)COc2ccc(Cl)cc2Cl)sc2c1CCCC2.
What is the InChIKey of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is OETQZOWVOBUDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O4S/c1-27-9-8-23-19(26)18-13-4-2-3-5-16(13)29-20(18)24-17(25)11-28-15-7-6-12(21)10-14(15)22/h6-7,10H,2-5,8-9,11H2,1H3,(H,23,26)(H,24,25).
What are the key properties of 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 457.38 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-N-(2-methoxyethyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 3766739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).