N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide

C20H19NO3S — CID 55580755

IUPACN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1cc2ccccc2s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H19NO3S/c1-13(14-7-8-16-17(11-14)24-10-4-9-23-16)21-20(22)19-12-15-5-2-3-6-18(15)25-19/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,21,22)
InChIKeyLODJOZOTXSZGJH-UHFFFAOYSA-N
MW353.44 g/mol
LogP4.55
Rot. Bonds3

About N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 55580755) has the molecular formula C20H19NO3S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID55580755
Molecular FormulaC20H19NO3S
Molecular Weight353.44 g/mol
Exact Mass353.11
IUPAC NameN-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1cc2ccccc2s1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H19NO3S/c1-13(14-7-8-16-17(11-14)24-10-4-9-23-16)21-20(22)19-12-15-5-2-3-6-18(15)25-19/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,21,22)
InChIKeyLODJOZOTXSZGJH-UHFFFAOYSA-N
XLogP4.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 8508448
N-[1-(3,4-difluorophenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 134049414
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
4,5-dibromo-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-2-carboxamide
CID 55360616
N-[1-(2-oxo-1H-pyridin-4-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 146088412
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(3,4-dihydro-2H-quinolin-1-yl)thiophene-2-carboxamide
CID 92707626
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]thiophene-2-carboxamide
CID 39966973
N-[(1R)-1-[3-(methanesulfonamido)phenyl]ethyl]-1-benzothiophene-2-carboxamide
CID 51942414
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 40642259
N-but-3-yn-2-yl-1-benzothiophene-2-carboxamide
CID 114389678
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 39496154
4-[4-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethylcarbamoyl]phenoxy]benzamide
CID 56545585

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 55580755) is N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide is CC(NC(=O)c1cc2ccccc2s1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is LODJOZOTXSZGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO3S/c1-13(14-7-8-16-17(11-14)24-10-4-9-23-16)21-20(22)19-12-15-5-2-3-6-18(15)25-19/h2-3,5-8,11-13H,4,9-10H2,1H3,(H,21,22).
What are the key properties of N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide?
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 353.44 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55580755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).