2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

C19H12N4O3S4 — CID 159046507

IUPAC2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESc1sc(-c2c3c(c(-c4scc5c4OCCO5)c4nsnc24)N=S=N3)c2c1CCCO2
InChIInChI=1S/C19H12N4O3S4/c1-2-8-6-27-18(16(8)25-3-1)10-12-14(22-29-20-12)11(15-13(10)21-30-23-15)19-17-9(7-28-19)24-4-5-26-17/h6-7H,1-5H2
InChIKeyXNRXMHVWWJLJFA-UHFFFAOYSA-N
MW472.60 g/mol
LogP5.97
Rot. Bonds2

About 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 159046507) has the molecular formula C19H12N4O3S4 and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

Molecular Properties

Compound Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
PubChem CID159046507
Molecular FormulaC19H12N4O3S4
Molecular Weight472.60 g/mol
Exact Mass471.98
IUPAC Name2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESc1sc(-c2c3c(c(-c4scc5c4OCCO5)c4nsnc24)N=S=N3)c2c1CCCO2
InChIInChI=1S/C19H12N4O3S4/c1-2-8-6-27-18(16(8)25-3-1)10-12-14(22-29-20-12)11(15-13(10)21-30-23-15)19-17-9(7-28-19)24-4-5-26-17/h6-7H,1-5H2
InChIKeyXNRXMHVWWJLJFA-UHFFFAOYSA-N
XLogP5.97
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The IUPAC name of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 159046507) is 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.
What is the SMILES notation for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The canonical SMILES for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is c1sc(-c2c3c(c(-c4scc5c4OCCO5)c4nsnc24)N=S=N3)c2c1CCCO2.
What is the InChIKey of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The InChIKey is XNRXMHVWWJLJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12N4O3S4/c1-2-8-6-27-18(16(8)25-3-1)10-12-14(22-29-20-12)11(15-13(10)21-30-23-15)19-17-9(7-28-19)24-4-5-26-17/h6-7H,1-5H2.
What are the key properties of 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene has a molecular weight of 472.60 g/mol, XLogP of 5.97, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-8-(3,4-dihydro-2H-thieno[3,4-b]pyran-7-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is sourced from PubChem (CID 159046507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).