5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine

C33H25N3O4S2 — CID 67989630

IUPAC5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine
SMILESCc1sc(-c2cnc(-c3sc(C)c4c3OCCO4)c3nc(-c4ccccc4)c(-c4ccccc4)nc23)c2c1OCCO2
InChIInChI=1S/C33H25N3O4S2/c1-18-28-30(39-15-13-37-28)32(41-18)22-17-34-27(33-31-29(19(2)42-33)38-14-16-40-31)26-25(22)35-23(20-9-5-3-6-10-20)24(36-26)21-11-7-4-8-12-21/h3-12,17H,13-16H2,1-2H3
InChIKeyMXPBEYROKJUMEV-UHFFFAOYSA-N
MW591.71 g/mol
LogP7.98
Rot. Bonds4

About 5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine

5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine (PubChem CID 67989630) has the molecular formula C33H25N3O4S2 and a molecular weight of 591.71 g/mol. Its IUPAC name is 5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine.

Molecular Properties

Compound Name5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine
PubChem CID67989630
Molecular FormulaC33H25N3O4S2
Molecular Weight591.71 g/mol
Exact Mass591.13
IUPAC Name5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine
SMILESCc1sc(-c2cnc(-c3sc(C)c4c3OCCO4)c3nc(-c4ccccc4)c(-c4ccccc4)nc23)c2c1OCCO2
InChIInChI=1S/C33H25N3O4S2/c1-18-28-30(39-15-13-37-28)32(41-18)22-17-34-27(33-31-29(19(2)42-33)38-14-16-40-31)26-25(22)35-23(20-9-5-3-6-10-20)24(36-26)21-11-7-4-8-12-21/h3-12,17H,13-16H2,1-2H3
InChIKeyMXPBEYROKJUMEV-UHFFFAOYSA-N
XLogP7.98
TPSA75.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.71
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine?
The IUPAC name of 5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine (CID 67989630) is 5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine.
What is the SMILES notation for 5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine?
The canonical SMILES for 5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine is Cc1sc(-c2cnc(-c3sc(C)c4c3OCCO4)c3nc(-c4ccccc4)c(-c4ccccc4)nc23)c2c1OCCO2.
What is the InChIKey of 5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine?
The InChIKey is MXPBEYROKJUMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N3O4S2/c1-18-28-30(39-15-13-37-28)32(41-18)22-17-34-27(33-31-29(19(2)42-33)38-14-16-40-31)26-25(22)35-23(20-9-5-3-6-10-20)24(36-26)21-11-7-4-8-12-21/h3-12,17H,13-16H2,1-2H3.
What are the key properties of 5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine?
5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine has a molecular weight of 591.71 g/mol, XLogP of 7.98, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-bis(7-methyl-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,3-diphenylpyrido[3,4-b]pyrazine is sourced from PubChem (CID 67989630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).