N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine

C16H23NO3S — CID 83039665

IUPACN-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine
SMILESCCCC1C(NCC)c2cc3c(cc2S1=O)OCCCO3
InChIInChI=1S/C16H23NO3S/c1-3-6-14-16(17-4-2)11-9-12-13(10-15(11)21(14)18)20-8-5-7-19-12/h9-10,14,16-17H,3-8H2,1-2H3
InChIKeyQJWJZTWHSXDGAW-UHFFFAOYSA-N
MW309.43 g/mol
LogP2.79
Rot. Bonds4

About N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine

N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine (PubChem CID 83039665) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine.

Molecular Properties

Compound NameN-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine
PubChem CID83039665
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine
SMILESCCCC1C(NCC)c2cc3c(cc2S1=O)OCCCO3
InChIInChI=1S/C16H23NO3S/c1-3-6-14-16(17-4-2)11-9-12-13(10-15(11)21(14)18)20-8-5-7-19-12/h9-10,14,16-17H,3-8H2,1-2H3
InChIKeyQJWJZTWHSXDGAW-UHFFFAOYSA-N
XLogP2.79
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine with MolForge

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Related Compounds

N-ethyl-6-oxo-2,3,7,8,9,10-hexahydrothiepino[2,3-g][1,4]benzodioxin-10-amine
CID 115478780
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-7,8-dimethyl-3,6,7,8-tetrahydro-2H-cyclopenta[g][1,4]benzodioxin-6-amine
CID 79725403
8,9-dimethyl-N-propyl-2,3,4,7,8,9-hexahydrocyclopenta[h][1,5]benzodioxepin-7-amine
CID 79726877
N,7-diethyl-6,6-dioxo-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine
CID 115478576
N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine
CID 113318325
N-ethyl-14-methyl-4,8-dioxatricyclo[9.5.0.03,9]hexadeca-1,3(9),10-trien-12-amine
CID 62943336
8-(ethylamino)-2,3,6,8-tetrahydro-[1,4]dioxino[2,3-f]indol-7-one
CID 114993838
N-ethyl-7,8-dihydro-6H-[1,3]dioxolo[4,5-g]chromen-8-amine
CID 43512405
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-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pentanamide
CID 75403977

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine?
The IUPAC name of N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine (CID 83039665) is N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine.
What is the SMILES notation for N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine?
The canonical SMILES for N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine is CCCC1C(NCC)c2cc3c(cc2S1=O)OCCCO3.
What is the InChIKey of N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine?
The InChIKey is QJWJZTWHSXDGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-6-14-16(17-4-2)11-9-12-13(10-15(11)21(14)18)20-8-5-7-19-12/h9-10,14,16-17H,3-8H2,1-2H3.
What are the key properties of N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine?
N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine has a molecular weight of 309.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-oxo-8-propyl-3,4,8,9-tetrahydro-2H-thieno[2,3-h][1,5]benzodioxepin-9-amine is sourced from PubChem (CID 83039665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).