11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene

C25H20N4OS — CID 56590756

IUPAC11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene
SMILESCOc1ccc(C2SCc3nc4c(c(-c5ccccc5)nn4-c4ccccc4)n32)cc1
InChIInChI=1S/C25H20N4OS/c1-30-20-14-12-18(13-15-20)25-28-21(16-31-25)26-24-23(28)22(17-8-4-2-5-9-17)27-29(24)19-10-6-3-7-11-19/h2-15,25H,16H2,1H3
InChIKeyLMQTVXIOUOKWBJ-UHFFFAOYSA-N
MW424.53 g/mol
LogP5.69
Rot. Bonds4

About 11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene

11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene (PubChem CID 56590756) has the molecular formula C25H20N4OS and a molecular weight of 424.53 g/mol. Its IUPAC name is 11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene.

Molecular Properties

Compound Name11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene
PubChem CID56590756
Molecular FormulaC25H20N4OS
Molecular Weight424.53 g/mol
Exact Mass424.14
IUPAC Name11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene
SMILESCOc1ccc(C2SCc3nc4c(c(-c5ccccc5)nn4-c4ccccc4)n32)cc1
InChIInChI=1S/C25H20N4OS/c1-30-20-14-12-18(13-15-20)25-28-21(16-31-25)26-24-23(28)22(17-8-4-2-5-9-17)27-29(24)19-10-6-3-7-11-19/h2-15,25H,16H2,1H3
InChIKeyLMQTVXIOUOKWBJ-UHFFFAOYSA-N
XLogP5.69
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.53
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene with MolForge

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Related Compounds

5-((4-(4-methoxyphenyl)-1-methyl-1H-imidazol-2-yl)methylthio)-2-methyl-[1,2,4]triazolo[1,5-c]quinazoline
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2-(4-Methoxyphenyl)-1-methyl-6-phenyl-3-pyridin-4-ylimidazo[2,1-e]pyrazole
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1H,3H-Thiazolo[3,4-a]benzimidazole, 1-(4-methoxyphenyl)-
CID 361181
1-(1,3-diphenyl-1H-pyrazol-5-yl)-2-(4-methoxyphenyl)-1H-benzimidazole
CID 2836105
4-(4-Methoxyphenyl)-1,5,6,10-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,4,9,11,13,15-hexaene
CID 2999839
2-(4-Methoxyphenyl)-1-methyl-7-[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole
CID 118710903
2-(4-Methoxyphenyl)-1-methyl-3,7-bis[(4-methylpiperazin-1-yl)methyl]-6-phenylimidazo[2,1-e]pyrazole
CID 118710932
US9018217, 2-[4-(4-Methoxy-phenyl)-1-methyl-1H-imidazol-2-ylmethylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyridine
CID 44547665
US9777003, Example 34
CID 118159454
2-(4-Methoxyphenyl)-1-methyl-6-phenyl-3-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole
CID 71608846
2-(4-Methoxyphenyl)-1-methyl-6-phenyl-3-thiophen-3-ylimidazo[2,1-e]pyrazole
CID 102313333
3-(4-Methoxyphenyl)-1-methyl-6-phenyl-2-[4-(trifluoromethyl)phenyl]imidazo[2,1-e]pyrazole
CID 118710891

Frequently Asked Questions

What is the IUPAC name of 11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene?
The IUPAC name of 11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene (CID 56590756) is 11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene.
What is the SMILES notation for 11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene?
The canonical SMILES for 11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene is COc1ccc(C2SCc3nc4c(c(-c5ccccc5)nn4-c4ccccc4)n32)cc1.
What is the InChIKey of 11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene?
The InChIKey is LMQTVXIOUOKWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4OS/c1-30-20-14-12-18(13-15-20)25-28-21(16-31-25)26-24-23(28)22(17-8-4-2-5-9-17)27-29(24)19-10-6-3-7-11-19/h2-15,25H,16H2,1H3.
What are the key properties of 11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene?
11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene has a molecular weight of 424.53 g/mol, XLogP of 5.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-methoxyphenyl)-3,5-diphenyl-10-thia-1,4,5,7-tetrazatricyclo[6.3.0.02,6]undeca-2(6),3,7-triene is sourced from PubChem (CID 56590756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).