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

C18H18N4O2S — CID 53074554

IUPAC11-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
SMILESCC(C)c1ccc(Cn2c(=O)c3sccc3n3c(=O)n(C)nc23)cc1
InChIInChI=1S/C18H18N4O2S/c1-11(2)13-6-4-12(5-7-13)10-21-16(23)15-14(8-9-25-15)22-17(21)19-20(3)18(22)24/h4-9,11H,10H2,1-3H3
InChIKeyIRVQPGULGQABHG-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.58
Rot. Bonds3

About 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

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 (PubChem CID 53074554) has the molecular formula C18H18N4O2S and a molecular weight of 354.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-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 CID53074554
Molecular FormulaC18H18N4O2S
Molecular Weight354.44 g/mol
Exact Mass354.12
IUPAC Name11-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
SMILESCC(C)c1ccc(Cn2c(=O)c3sccc3n3c(=O)n(C)nc23)cc1
InChIInChI=1S/C18H18N4O2S/c1-11(2)13-6-4-12(5-7-13)10-21-16(23)15-14(8-9-25-15)22-17(21)19-20(3)18(22)24/h4-9,11H,10H2,1-3H3
InChIKeyIRVQPGULGQABHG-UHFFFAOYSA-N
XLogP2.58
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(Cn2c(=O)c3sccc3n3c(=O)n(C)nc23)cc1.
What is the InChIKey of 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?
The InChIKey is IRVQPGULGQABHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S/c1-11(2)13-6-4-12(5-7-13)10-21-16(23)15-14(8-9-25-15)22-17(21)19-20(3)18(22)24/h4-9,11H,10H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 354.44 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53074554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).