2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline

C28H23N5O2S — CID 155522999

IUPAC2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline
SMILESCOc1ccc(C2C3CCc4ccc(OC)cc4C3=NN2c2nc3nc4ccccc4nc3s2)cc1
InChIInChI=1S/C28H23N5O2S/c1-34-18-11-8-17(9-12-18)25-20-14-10-16-7-13-19(35-2)15-21(16)24(20)32-33(25)28-31-26-27(36-28)30-23-6-4-3-5-22(23)29-26/h3-9,11-13,15,20,25H,10,14H2,1-2H3
InChIKeyBLJSNJDWGNYMMP-UHFFFAOYSA-N
MW493.59 g/mol
LogP5.78
Rot. Bonds4

About 2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline

2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline (PubChem CID 155522999) has the molecular formula C28H23N5O2S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline.

Molecular Properties

Compound Name2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline
PubChem CID155522999
Molecular FormulaC28H23N5O2S
Molecular Weight493.59 g/mol
Exact Mass493.16
IUPAC Name2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline
SMILESCOc1ccc(C2C3CCc4ccc(OC)cc4C3=NN2c2nc3nc4ccccc4nc3s2)cc1
InChIInChI=1S/C28H23N5O2S/c1-34-18-11-8-17(9-12-18)25-20-14-10-16-7-13-19(35-2)15-21(16)24(20)32-33(25)28-31-26-27(36-28)30-23-6-4-3-5-22(23)29-26/h3-9,11-13,15,20,25H,10,14H2,1-2H3
InChIKeyBLJSNJDWGNYMMP-UHFFFAOYSA-N
XLogP5.78
TPSA72.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.59
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline?
The IUPAC name of 2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline (CID 155522999) is 2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline.
What is the SMILES notation for 2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline?
The canonical SMILES for 2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline is COc1ccc(C2C3CCc4ccc(OC)cc4C3=NN2c2nc3nc4ccccc4nc3s2)cc1.
What is the InChIKey of 2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline?
The InChIKey is BLJSNJDWGNYMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N5O2S/c1-34-18-11-8-17(9-12-18)25-20-14-10-16-7-13-19(35-2)15-21(16)24(20)32-33(25)28-31-26-27(36-28)30-23-6-4-3-5-22(23)29-26/h3-9,11-13,15,20,25H,10,14H2,1-2H3.
What are the key properties of 2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline?
2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline has a molecular weight of 493.59 g/mol, XLogP of 5.78, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-methoxy-3-(4-methoxyphenyl)-3,3a,4,5-tetrahydrobenzo[g]indazol-2-yl]-[1,3]thiazolo[4,5-b]quinoxaline is sourced from PubChem (CID 155522999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).