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

C17H16N4O2S — CID 53074572

IUPAC8-[(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
SMILESCCc1ccc(Cn2c(=O)c3sccc3n3c(=O)n(C)nc23)cc1
InChIInChI=1S/C17H16N4O2S/c1-3-11-4-6-12(7-5-11)10-20-15(22)14-13(8-9-24-14)21-16(20)18-19(2)17(21)23/h4-9H,3,10H2,1-2H3
InChIKeyMCDYBCXCQOMIFT-UHFFFAOYSA-N
MW340.41 g/mol
LogP2.02
Rot. Bonds3

About 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

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 (PubChem CID 53074572) has the molecular formula C17H16N4O2S and a molecular weight of 340.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[(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
PubChem CID53074572
Molecular FormulaC17H16N4O2S
Molecular Weight340.41 g/mol
Exact Mass340.10
IUPAC Name8-[(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
SMILESCCc1ccc(Cn2c(=O)c3sccc3n3c(=O)n(C)nc23)cc1
InChIInChI=1S/C17H16N4O2S/c1-3-11-4-6-12(7-5-11)10-20-15(22)14-13(8-9-24-14)21-16(20)18-19(2)17(21)23/h4-9H,3,10H2,1-2H3
InChIKeyMCDYBCXCQOMIFT-UHFFFAOYSA-N
XLogP2.02
TPSA61.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.41
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
11-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 53074360
8-[(4-ethylphenyl)methyl]-11-phenacyl-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9-triene-7,12-dione
CID 53074628
12-[(4-chlorophenyl)methylsulfanyl]-8-[(4-ethylphenyl)methyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770557
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
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-[(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
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
11-[(2-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 53074344
11-[(2-chloro-6-fluorophenyl)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 53074593
3-ethyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrimidine-2,4-dione
CID 6486274

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1ccc(Cn2c(=O)c3sccc3n3c(=O)n(C)nc23)cc1.
What is the InChIKey of 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?
The InChIKey is MCDYBCXCQOMIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2S/c1-3-11-4-6-12(7-5-11)10-20-15(22)14-13(8-9-24-14)21-16(20)18-19(2)17(21)23/h4-9H,3,10H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 340.41 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53074572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).