4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine

C18H14N4O4S3 — CID 59445275

IUPAC4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine
SMILESNc1c(N)c(-c2scc3c2OCCO3)c2nsnc2c1-c1scc2c1OCCO2
InChIInChI=1S/C18H14N4O4S3/c19-11-9(17-15-7(5-27-17)23-1-3-25-15)13-14(22-29-21-13)10(12(11)20)18-16-8(6-28-18)24-2-4-26-16/h5-6H,1-4,19-20H2
InChIKeyYDRDENIHGXMANI-UHFFFAOYSA-N
MW446.54 g/mol
LogP3.86
Rot. Bonds2

About 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine

4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine (PubChem CID 59445275) has the molecular formula C18H14N4O4S3 and a molecular weight of 446.54 g/mol. Its IUPAC name is 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine.

Molecular Properties

Compound Name4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine
PubChem CID59445275
Molecular FormulaC18H14N4O4S3
Molecular Weight446.54 g/mol
Exact Mass446.02
IUPAC Name4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine
SMILESNc1c(N)c(-c2scc3c2OCCO3)c2nsnc2c1-c1scc2c1OCCO2
InChIInChI=1S/C18H14N4O4S3/c19-11-9(17-15-7(5-27-17)23-1-3-25-15)13-14(22-29-21-13)10(12(11)20)18-16-8(6-28-18)24-2-4-26-16/h5-6H,1-4,19-20H2
InChIKeyYDRDENIHGXMANI-UHFFFAOYSA-N
XLogP3.86
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine?
The IUPAC name of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine (CID 59445275) is 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine.
What is the SMILES notation for 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine?
The canonical SMILES for 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine is Nc1c(N)c(-c2scc3c2OCCO3)c2nsnc2c1-c1scc2c1OCCO2.
What is the InChIKey of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine?
The InChIKey is YDRDENIHGXMANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S3/c19-11-9(17-15-7(5-27-17)23-1-3-25-15)13-14(22-29-21-13)10(12(11)20)18-16-8(6-28-18)24-2-4-26-16/h5-6H,1-4,19-20H2.
What are the key properties of 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine?
4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine has a molecular weight of 446.54 g/mol, XLogP of 3.86, 2 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazole-5,6-diamine is sourced from PubChem (CID 59445275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).