11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

C25H24N4O2S — CID 53074545

IUPAC11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCc1cccc(Cn2nc3n(Cc4ccc(C(C)C)cc4)c(=O)c4sccc4n3c2=O)c1
InChIInChI=1S/C25H24N4O2S/c1-16(2)20-9-7-18(8-10-20)14-27-23(30)22-21(11-12-32-22)29-24(27)26-28(25(29)31)15-19-6-4-5-17(3)13-19/h4-13,16H,14-15H2,1-3H3
InChIKeyUIZSOAUFEJPRNM-UHFFFAOYSA-N
MW444.56 g/mol
LogP4.40
Rot. Bonds5

About 11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione

11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (PubChem CID 53074545) has the molecular formula C25H24N4O2S and a molecular weight of 444.56 g/mol. Its IUPAC name is 11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.

Molecular Properties

Compound Name11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
PubChem CID53074545
Molecular FormulaC25H24N4O2S
Molecular Weight444.56 g/mol
Exact Mass444.16
IUPAC Name11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
SMILESCc1cccc(Cn2nc3n(Cc4ccc(C(C)C)cc4)c(=O)c4sccc4n3c2=O)c1
InChIInChI=1S/C25H24N4O2S/c1-16(2)20-9-7-18(8-10-20)14-27-23(30)22-21(11-12-32-22)29-24(27)26-28(25(29)31)15-19-6-4-5-17(3)13-19/h4-13,16H,14-15H2,1-3H3
InChIKeyUIZSOAUFEJPRNM-UHFFFAOYSA-N
XLogP4.40
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione with MolForge

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Related Compounds

11-[(3-chlorophenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074542
8-[(4-propan-2-ylphenyl)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074551
11-methyl-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074554
12-[(3-methylphenyl)methylsulfanyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770408
11-[(3-chlorophenyl)methyl]-8-(3-methylbutyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074364
8-[2-(3,4-dimethoxyphenyl)ethyl]-11-[(3-methylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074481
11-[2-(3-methoxyphenyl)-2-oxoethyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074635
11-[(3-chlorophenyl)methyl]-8-propyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074346
11-[(4-bromophenyl)methyl]-8-[(4-ethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074570
8-[(2-methoxyphenyl)methyl]-11-[[3-(trifluoromethyl)phenyl]methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074501
8-[(4-ethylphenyl)methyl]-11-methyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074572
11-[(2-chlorophenyl)methyl]-8-[(4-propoxyphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074589

Frequently Asked Questions

What is the IUPAC name of 11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The IUPAC name of 11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione (CID 53074545) is 11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione.
What is the SMILES notation for 11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The canonical SMILES for 11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is Cc1cccc(Cn2nc3n(Cc4ccc(C(C)C)cc4)c(=O)c4sccc4n3c2=O)c1.
What is the InChIKey of 11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
The InChIKey is UIZSOAUFEJPRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-16(2)20-9-7-18(8-10-20)14-27-23(30)22-21(11-12-32-22)29-24(27)26-28(25(29)31)15-19-6-4-5-17(3)13-19/h4-13,16H,14-15H2,1-3H3.
What are the key properties of 11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione?
11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione has a molecular weight of 444.56 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(3-methylphenyl)methyl]-8-[(4-propan-2-ylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione is sourced from PubChem (CID 53074545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).