N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide

C23H21N3O6S — CID 121062930

IUPACN-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESO=C(COc1ccc2c(c1)OCO2)Nc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1
InChIInChI=1S/C23H21N3O6S/c27-21(13-30-17-7-8-18-19(12-17)32-14-31-18)26-16-5-3-15(4-6-16)22(28)24-9-10-25-23(29)20-2-1-11-33-20/h1-8,11-12H,9-10,13-14H2,(H,24,28)(H,25,29)(H,26,27)
InChIKeyVWZRGYLSJASBJX-UHFFFAOYSA-N
MW467.50 g/mol
LogP2.65
Rot. Bonds9

About N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide

N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide (PubChem CID 121062930) has the molecular formula C23H21N3O6S and a molecular weight of 467.50 g/mol. Its IUPAC name is N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
PubChem CID121062930
Molecular FormulaC23H21N3O6S
Molecular Weight467.50 g/mol
Exact Mass467.12
IUPAC NameN-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
SMILESO=C(COc1ccc2c(c1)OCO2)Nc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1
InChIInChI=1S/C23H21N3O6S/c27-21(13-30-17-7-8-18-19(12-17)32-14-31-18)26-16-5-3-15(4-6-16)22(28)24-9-10-25-23(29)20-2-1-11-33-20/h1-8,11-12H,9-10,13-14H2,(H,24,28)(H,25,29)(H,26,27)
InChIKeyVWZRGYLSJASBJX-UHFFFAOYSA-N
XLogP2.65
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide with MolForge

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Related Compounds

N-[2-[[4-[2-(1,3-benzodioxol-5-yloxy)propanoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121062928
3-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]-N,N-dimethylbenzamide
CID 29454663
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-(thiophene-2-carbonylamino)acetate
CID 8662283
N-[2-[[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121062906
N-[4-[1,3-benzodioxol-5-ylmethyl(methyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 27863807
N-[4-(1,3-benzodioxol-5-ylamino)phenyl]thiophene-2-carboxamide
CID 112989143
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 6460151
2-(1,3-benzodioxol-5-yloxy)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 17310281
[2-[(6-acetyl-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] 4-(thiophene-2-carbonylamino)benzoate
CID 46815364
N-[2-[[4-[(3-methoxyphenyl)carbamoylamino]benzoyl]amino]ethyl]thiophene-2-carboxamide
CID 121063056
N-[4-[(2S)-3-(1,3-benzodioxol-5-ylmethoxy)-2-hydroxypropoxy]phenyl]thiophene-2-carboxamide
CID 34531738
N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenoxy)acetamide
CID 2709600

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The IUPAC name of N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide (CID 121062930) is N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The canonical SMILES for N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide is O=C(COc1ccc2c(c1)OCO2)Nc1ccc(C(=O)NCCNC(=O)c2cccs2)cc1.
What is the InChIKey of N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
The InChIKey is VWZRGYLSJASBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O6S/c27-21(13-30-17-7-8-18-19(12-17)32-14-31-18)26-16-5-3-15(4-6-16)22(28)24-9-10-25-23(29)20-2-1-11-33-20/h1-8,11-12H,9-10,13-14H2,(H,24,28)(H,25,29)(H,26,27).
What are the key properties of N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide?
N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide has a molecular weight of 467.50 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-[[2-(1,3-benzodioxol-5-yloxy)acetyl]amino]benzoyl]amino]ethyl]thiophene-2-carboxamide is sourced from PubChem (CID 121062930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).