N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine

C13H17NO2S — CID 113318325

IUPACN-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine
SMILESCCNC1c2cc3c(cc2SC1C)OCCO3
InChIInChI=1S/C13H17NO2S/c1-3-14-13-8(2)17-12-7-11-10(6-9(12)13)15-4-5-16-11/h6-8,13-14H,3-5H2,1-2H3
InChIKeyFPUDNISSJBMBJB-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.60
Rot. Bonds2

About N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine

N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine (PubChem CID 113318325) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine.

Molecular Properties

Compound NameN-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine
PubChem CID113318325
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC NameN-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine
SMILESCCNC1c2cc3c(cc2SC1C)OCCO3
InChIInChI=1S/C13H17NO2S/c1-3-14-13-8(2)17-12-7-11-10(6-9(12)13)15-4-5-16-11/h6-8,13-14H,3-5H2,1-2H3
InChIKeyFPUDNISSJBMBJB-UHFFFAOYSA-N
XLogP2.60
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine?
The IUPAC name of N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine (CID 113318325) is N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine.
What is the SMILES notation for N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine?
The canonical SMILES for N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine is CCNC1c2cc3c(cc2SC1C)OCCO3.
What is the InChIKey of N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine?
The InChIKey is FPUDNISSJBMBJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-3-14-13-8(2)17-12-7-11-10(6-9(12)13)15-4-5-16-11/h6-8,13-14H,3-5H2,1-2H3.
What are the key properties of N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine?
N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine has a molecular weight of 251.35 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-methyl-2,3,7,8-tetrahydrothieno[2,3-g][1,4]benzodioxin-8-amine is sourced from PubChem (CID 113318325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).