N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide

C17H13NO3S — CID 2810328

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2ccccc2s1
InChIInChI=1S/C17H13NO3S/c19-17(16-8-12-3-1-2-4-15(12)22-16)18-9-11-5-6-13-14(7-11)21-10-20-13/h1-8H,9-10H2,(H,18,19)
InChIKeySDUCMVTXSUAROP-UHFFFAOYSA-N
MW311.36 g/mol
LogP3.56
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide (PubChem CID 2810328) has the molecular formula C17H13NO3S and a molecular weight of 311.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide
PubChem CID2810328
Molecular FormulaC17H13NO3S
Molecular Weight311.36 g/mol
Exact Mass311.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cc2ccccc2s1
InChIInChI=1S/C17H13NO3S/c19-17(16-8-12-3-1-2-4-15(12)22-16)18-9-11-5-6-13-14(7-11)21-10-20-13/h1-8H,9-10H2,(H,18,19)
InChIKeySDUCMVTXSUAROP-UHFFFAOYSA-N
XLogP3.56
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-hydroxyphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 115577883
N-[[3-(hydroxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 63311495
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-1-benzothiophene-2-carboxamide
CID 8869235
N-(1,3-benzodioxol-5-ylmethyl)-4-ethyl-5-propylthiophene-2-carboxamide
CID 9035628
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
N-[(4-pyridin-4-ylphenyl)methyl]-1-benzothiophene-2-carboxamide
CID 70919647
N-[(2,5-dimethylfuran-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 86950363
N-(1,3-benzodioxol-5-ylmethyl)-4-sulfanylthiophene-2-carboxamide
CID 107028822
N-(1,3-benzodioxol-5-ylmethyl)cinnoline-3-carboxamide
CID 110705057
N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
N-(1,3-benzodioxol-5-ylmethyl)-2-benzo[e][1]benzofuran-1-ylacetamide
CID 4728241
N-[(2-fluorophenyl)methyl]-1-benzothiophene-2-carboxamide
CID 47008465

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide (CID 2810328) is N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1cc2ccccc2s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide?
The InChIKey is SDUCMVTXSUAROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3S/c19-17(16-8-12-3-1-2-4-15(12)22-16)18-9-11-5-6-13-14(7-11)21-10-20-13/h1-8H,9-10H2,(H,18,19).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide has a molecular weight of 311.36 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 2810328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).