N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C18H19NO3S — CID 18117743

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1csc2c1CCCC2
InChIInChI=1S/C18H19NO3S/c20-18(14-10-23-17-4-2-1-3-13(14)17)19-8-7-12-5-6-15-16(9-12)22-11-21-15/h5-6,9-10H,1-4,7-8,11H2,(H,19,20)
InChIKeyAUCACCVRVKEGBO-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.33
Rot. Bonds4

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 18117743) has the molecular formula C18H19NO3S and a molecular weight of 329.42 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID18117743
Molecular FormulaC18H19NO3S
Molecular Weight329.42 g/mol
Exact Mass329.11
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1csc2c1CCCC2
InChIInChI=1S/C18H19NO3S/c20-18(14-10-23-17-4-2-1-3-13(14)17)19-8-7-12-5-6-15-16(9-12)22-11-21-15/h5-6,9-10H,1-4,7-8,11H2,(H,19,20)
InChIKeyAUCACCVRVKEGBO-UHFFFAOYSA-N
XLogP3.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6010985
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835239
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzoylbenzamide
CID 17491004
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
CID 154748320
N-[2-(1,3-benzodioxol-5-ylcarbamoyl)phenyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 38869713
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide
CID 18117976
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-5-sulfamoylbenzamide
CID 31550186
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzyl-1,3-thiazole-4-carboxamide
CID 38738978
2-(1,3-benzodioxol-5-yl)-N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]acetamide
CID 91769312
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-sulfanylacetamide
CID 115167361
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 18117743) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is O=C(NCCc1ccc2c(c1)OCO2)c1csc2c1CCCC2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is AUCACCVRVKEGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO3S/c20-18(14-10-23-17-4-2-1-3-13(14)17)19-8-7-12-5-6-15-16(9-12)22-11-21-15/h5-6,9-10H,1-4,7-8,11H2,(H,19,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 329.42 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 18117743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).