3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine

C13H11N3O2S — CID 43114501

IUPAC3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine
SMILESNc1sccc1-c1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C13H11N3O2S/c14-12-7(1-4-19-12)13-15-8-5-10-11(6-9(8)16-13)18-3-2-17-10/h1,4-6H,2-3,14H2,(H,15,16)
InChIKeyUANYRFRWLVMCDG-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.64
Rot. Bonds1

About 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine

3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine (PubChem CID 43114501) has the molecular formula C13H11N3O2S and a molecular weight of 273.32 g/mol. Its IUPAC name is 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine.

Molecular Properties

Compound Name3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine
PubChem CID43114501
Molecular FormulaC13H11N3O2S
Molecular Weight273.32 g/mol
Exact Mass273.06
IUPAC Name3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine
SMILESNc1sccc1-c1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C13H11N3O2S/c14-12-7(1-4-19-12)13-15-8-5-10-11(6-9(8)16-13)18-3-2-17-10/h1,4-6H,2-3,14H2,(H,15,16)
InChIKeyUANYRFRWLVMCDG-UHFFFAOYSA-N
XLogP2.64
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine?
The IUPAC name of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine (CID 43114501) is 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine.
What is the SMILES notation for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine?
The canonical SMILES for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine is Nc1sccc1-c1nc2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine?
The InChIKey is UANYRFRWLVMCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O2S/c14-12-7(1-4-19-12)13-15-8-5-10-11(6-9(8)16-13)18-3-2-17-10/h1,4-6H,2-3,14H2,(H,15,16).
What are the key properties of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine?
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine has a molecular weight of 273.32 g/mol, XLogP of 2.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine is sourced from PubChem (CID 43114501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).