5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide

C22H21NO5S — CID 55879229

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide
SMILESCOCCOc1cccc(NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)c1
InChIInChI=1S/C22H21NO5S/c1-25-9-10-26-17-4-2-3-16(14-17)23-22(24)21-8-7-20(29-21)15-5-6-18-19(13-15)28-12-11-27-18/h2-8,13-14H,9-12H2,1H3,(H,23,24)
InChIKeyRHELWPSONITGER-UHFFFAOYSA-N
MW411.48 g/mol
LogP4.46
Rot. Bonds7

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide (PubChem CID 55879229) has the molecular formula C22H21NO5S and a molecular weight of 411.48 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide
PubChem CID55879229
Molecular FormulaC22H21NO5S
Molecular Weight411.48 g/mol
Exact Mass411.11
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide
SMILESCOCCOc1cccc(NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)c1
InChIInChI=1S/C22H21NO5S/c1-25-9-10-26-17-4-2-3-16(14-17)23-22(24)21-8-7-20(29-21)15-5-6-18-19(13-15)28-12-11-27-18/h2-8,13-14H,9-12H2,1H3,(H,23,24)
InChIKeyRHELWPSONITGER-UHFFFAOYSA-N
XLogP4.46
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]thiophene-2-carboxamide
CID 55783841
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-pyrazol-1-ylphenyl)thiophene-2-carboxamide
CID 55765795
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(dimethylsulfamoyl)-4-ethoxyphenyl]thiophene-2-carboxamide
CID 55396770
N-[3-(2-amino-2-oxoethoxy)phenyl]-5-(4-chlorophenyl)thiophene-2-carboxamide
CID 18155395
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxy-5-methylphenyl)thiophene-2-carboxamide
CID 37344996
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]thiophene-2-carboxamide
CID 60520481
5-(4-fluorophenyl)-N-[3-[(2-methoxyacetyl)amino]phenyl]thiophene-2-carboxamide
CID 55567080
N-(1,3-benzodioxol-5-yl)-5-(4-chlorophenyl)thiophene-2-carboxamide
CID 26718880
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide
CID 35812191
4-amino-N-[3-(2-methoxyethoxy)phenyl]-1,2,5-oxadiazole-3-carboxamide
CID 62688696
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(thiophene-2-carbonyl)thiophene-2-carbohydrazide
CID 17491051
[2-[3-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carboxylate
CID 16578890

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide (CID 55879229) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide is COCCOc1cccc(NC(=O)c2ccc(-c3ccc4c(c3)OCCO4)s2)c1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide?
The InChIKey is RHELWPSONITGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5S/c1-25-9-10-26-17-4-2-3-16(14-17)23-22(24)21-8-7-20(29-21)15-5-6-18-19(13-15)28-12-11-27-18/h2-8,13-14H,9-12H2,1H3,(H,23,24).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide has a molecular weight of 411.48 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(2-methoxyethoxy)phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 55879229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).