5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide

C18H21NO3S — CID 35812191

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide
SMILESCCCCCNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H21NO3S/c1-2-3-4-9-19-18(20)17-8-7-16(23-17)13-5-6-14-15(12-13)22-11-10-21-14/h5-8,12H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyZWJPCUOQYAWFPT-UHFFFAOYSA-N
MW331.44 g/mol
LogP4.11
Rot. Bonds6

About 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide

5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide (PubChem CID 35812191) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide
PubChem CID35812191
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide
SMILESCCCCCNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1
InChIInChI=1S/C18H21NO3S/c1-2-3-4-9-19-18(20)17-8-7-16(23-17)13-5-6-14-15(12-13)22-11-10-21-14/h5-8,12H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyZWJPCUOQYAWFPT-UHFFFAOYSA-N
XLogP4.11
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide (CID 35812191) is 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide is CCCCCNC(=O)c1ccc(-c2ccc3c(c2)OCCO3)s1.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide?
The InChIKey is ZWJPCUOQYAWFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-2-3-4-9-19-18(20)17-8-7-16(23-17)13-5-6-14-15(12-13)22-11-10-21-14/h5-8,12H,2-4,9-11H2,1H3,(H,19,20).
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide?
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-pentylthiophene-2-carboxamide is sourced from PubChem (CID 35812191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).