N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide

C18H15NO3S — CID 24610243

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide
SMILESCC(NC(=O)c1csc2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO3S/c1-11(12-6-7-15-16(8-12)22-10-21-15)19-18(20)14-9-23-17-5-3-2-4-13(14)17/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyCKUUZJLSMZXXLB-UHFFFAOYSA-N
MW325.39 g/mol
LogP4.12
Rot. Bonds3

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide

N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide (PubChem CID 24610243) has the molecular formula C18H15NO3S and a molecular weight of 325.39 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide
PubChem CID24610243
Molecular FormulaC18H15NO3S
Molecular Weight325.39 g/mol
Exact Mass325.08
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide
SMILESCC(NC(=O)c1csc2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15NO3S/c1-11(12-6-7-15-16(8-12)22-10-21-15)19-18(20)14-9-23-17-5-3-2-4-13(14)17/h2-9,11H,10H2,1H3,(H,19,20)
InChIKeyCKUUZJLSMZXXLB-UHFFFAOYSA-N
XLogP4.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-1-benzothiophene-2-carboxamide
CID 51323831
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1,2-dihydroacenaphthylene-5-carboxamide
CID 18143667
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-(N-methylanilino)benzamide
CID 71894359
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-3-methylthiophene-2-carboxamide
CID 843900
N-[1-(1,3-benzodioxol-5-yl)ethyl]-4-phenylbenzamide
CID 56725272
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-1H-pyridine-3-carboxamide
CID 18143629
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxochromene-3-carboxamide
CID 18143517
N-[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 51323962
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-chlorofuran-3-carboxamide
CID 106685734
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-hydroxy-4-methylbenzamide
CID 51323702
N-[1-[1-(1,3-benzodioxol-5-yl)ethylamino]-1-oxopropan-2-yl]-2-chlorobenzamide
CID 18143474
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 18143477

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide (CID 24610243) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide is CC(NC(=O)c1csc2ccccc12)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide?
The InChIKey is CKUUZJLSMZXXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3S/c1-11(12-6-7-15-16(8-12)22-10-21-15)19-18(20)14-9-23-17-5-3-2-4-13(14)17/h2-9,11H,10H2,1H3,(H,19,20).
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide has a molecular weight of 325.39 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 24610243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).