N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine

C14H19NO3S — CID 115478780

IUPACN-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine
SMILESCCNC1CCCS(=O)c2cc3c(cc21)OCCO3
InChIInChI=1S/C14H19NO3S/c1-2-15-11-4-3-7-19(16)14-9-13-12(8-10(11)14)17-5-6-18-13/h8-9,11,15H,2-7H2,1H3
InChIKeyGZDWCHTZMIOMAE-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.01
Rot. Bonds2

About N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine

N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine (PubChem CID 115478780) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine.

Molecular Properties

Compound NameN-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine
PubChem CID115478780
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC NameN-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine
SMILESCCNC1CCCS(=O)c2cc3c(cc21)OCCO3
InChIInChI=1S/C14H19NO3S/c1-2-15-11-4-3-7-19(16)14-9-13-12(8-10(11)14)17-5-6-18-13/h8-9,11,15H,2-7H2,1H3
InChIKeyGZDWCHTZMIOMAE-UHFFFAOYSA-N
XLogP2.01
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine with MolForge

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Related Compounds

N-methyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine
CID 115478789
6-oxo-N-propan-2-yl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine
CID 115478772
N-ethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-8-amine
CID 43512405
7-chloro-1-oxo-N-propyl-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
CID 61288709
7-methyl-6-oxo-N-propyl-3,7,8,9-tetrahydro-2H-thiopyrano[2,3-g][1,4]benzodioxin-9-amine
CID 115478782
N-ethyl-5,6-difluoro-1-oxo-2,3-dihydro-1-benzothiophen-3-amine
CID 82234885
N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine
CID 83039665
7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 113322711
N-ethyl-6,9-difluoro-1-oxo-2,3,4,5-tetrahydro-1λ4-benzothiepin-5-amine
CID 61287924
N-ethyl-14-methyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-trien-12-amine
CID 62943336
N-ethyl-6,8-difluoro-1-oxo-3,4-dihydro-2H-thiochromen-4-amine
CID 61288330
4-(ethylamino)-3,4-dihydro-2H-chromen-6-ol
CID 105447097

Frequently Asked Questions

What is the IUPAC name of N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine?
The IUPAC name of N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine (CID 115478780) is N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine.
What is the SMILES notation for N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine?
The canonical SMILES for N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine is CCNC1CCCS(=O)c2cc3c(cc21)OCCO3.
What is the InChIKey of N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine?
The InChIKey is GZDWCHTZMIOMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-2-15-11-4-3-7-19(16)14-9-13-12(8-10(11)14)17-5-6-18-13/h8-9,11,15H,2-7H2,1H3.
What are the key properties of N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine?
N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine has a molecular weight of 281.38 g/mol, XLogP of 2.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine is sourced from PubChem (CID 115478780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).