N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

C20H23NO3S — CID 46420836

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C20H23NO3S/c1-3-21(11-14-5-6-16-17(9-14)24-12-23-16)20(22)19-10-15-8-13(2)4-7-18(15)25-19/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyYUEDSNNZQYUXKL-UHFFFAOYSA-N
MW357.48 g/mol
LogP4.26
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (PubChem CID 46420836) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
PubChem CID46420836
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc2c(s1)CCC(C)C2
InChIInChI=1S/C20H23NO3S/c1-3-21(11-14-5-6-16-17(9-14)24-12-23-16)20(22)19-10-15-8-13(2)4-7-18(15)25-19/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyYUEDSNNZQYUXKL-UHFFFAOYSA-N
XLogP4.26
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide with MolForge

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-4,5-dimethylthiophene-2-carboxamide
CID 86978498
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylbenzamide
CID 60655508
2-[(2-amino-2-oxoethyl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)amino]acetic acid
CID 107434920
5-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethylthiophene-2-carboxamide
CID 30480240
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 51314657
N-(1,3-benzodioxol-5-ylmethyl)-N-ethylacetamide
CID 60655471
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-1,3-dimethylthieno[3,2-d]pyrazole-5-carboxamide
CID 51314651
N-(2-cyanoethyl)-5-methyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 60589686
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclopentyl-N-ethylacetamide
CID 78801312
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-N-ethylpiperidine-2-carboxamide
CID 103808191
N-[2-(4-aminophenyl)ethyl]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 119547792
(5R)-5-N-(1,3-benzodioxol-5-yl)-2-N,2-N-dimethyl-4,5,6,7-tetrahydro-1-benzothiophene-2,5-dicarboxamide
CID 95109018

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide (CID 46420836) is N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc2c(s1)CCC(C)C2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
The InChIKey is YUEDSNNZQYUXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-3-21(11-14-5-6-16-17(9-14)24-12-23-16)20(22)19-10-15-8-13(2)4-7-18(15)25-19/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46420836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).