3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene

C30H20N2O4S2 — CID 24751400

IUPAC3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
SMILESc1ccc2c(c1)C1c3ccccc3C2c2c(-c3scc4c3OCCO4)nnc(-c3scc4c3OCCO4)c21
InChIInChI=1S/C30H20N2O4S2/c1-2-6-16-15(5-1)21-17-7-3-4-8-18(17)22(16)24-23(21)25(29-27-19(13-37-29)33-9-11-35-27)31-32-26(24)30-28-20(14-38-30)34-10-12-36-28/h1-8,13-14,21-22H,9-12H2
InChIKeyPJPXEDJQSVANIO-UHFFFAOYSA-N
MW536.63 g/mol
LogP6.46
Rot. Bonds2

About 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene

3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene (PubChem CID 24751400) has the molecular formula C30H20N2O4S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene.

Molecular Properties

Compound Name3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
PubChem CID24751400
Molecular FormulaC30H20N2O4S2
Molecular Weight536.63 g/mol
Exact Mass536.09
IUPAC Name3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene
SMILESc1ccc2c(c1)C1c3ccccc3C2c2c(-c3scc4c3OCCO4)nnc(-c3scc4c3OCCO4)c21
InChIInChI=1S/C30H20N2O4S2/c1-2-6-16-15(5-1)21-17-7-3-4-8-18(17)22(16)24-23(21)25(29-27-19(13-37-29)33-9-11-35-27)31-32-26(24)30-28-20(14-38-30)34-10-12-36-28/h1-8,13-14,21-22H,9-12H2
InChIKeyPJPXEDJQSVANIO-UHFFFAOYSA-N
XLogP6.46
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The IUPAC name of 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene (CID 24751400) is 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene.
What is the SMILES notation for 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The canonical SMILES for 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene is c1ccc2c(c1)C1c3ccccc3C2c2c(-c3scc4c3OCCO4)nnc(-c3scc4c3OCCO4)c21.
What is the InChIKey of 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
The InChIKey is PJPXEDJQSVANIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20N2O4S2/c1-2-6-16-15(5-1)21-17-7-3-4-8-18(17)22(16)24-23(21)25(29-27-19(13-37-29)33-9-11-35-27)31-32-26(24)30-28-20(14-38-30)34-10-12-36-28/h1-8,13-14,21-22H,9-12H2.
What are the key properties of 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene?
3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene has a molecular weight of 536.63 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-4,5-diazapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9,11,13,15,17,19-nonaene is sourced from PubChem (CID 24751400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).