10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

C21H23N3OS — CID 46925963

IUPAC10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCc1cc2c(s1)c1cnn(Cc3ccc(C(C)(C)C)cc3)c(=O)c1n2C
InChIInChI=1S/C21H23N3OS/c1-13-10-17-19(26-13)16-11-22-24(20(25)18(16)23(17)5)12-14-6-8-15(9-7-14)21(2,3)4/h6-11H,12H2,1-5H3
InChIKeyJKSCJUOAXUXSHG-UHFFFAOYSA-N
MW365.50 g/mol
LogP4.60
Rot. Bonds2

About 10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one

10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (PubChem CID 46925963) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.

Molecular Properties

Compound Name10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
PubChem CID46925963
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one
SMILESCc1cc2c(s1)c1cnn(Cc3ccc(C(C)(C)C)cc3)c(=O)c1n2C
InChIInChI=1S/C21H23N3OS/c1-13-10-17-19(26-13)16-11-22-24(20(25)18(16)23(17)5)12-14-6-8-15(9-7-14)21(2,3)4/h6-11H,12H2,1-5H3
InChIKeyJKSCJUOAXUXSHG-UHFFFAOYSA-N
XLogP4.60
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.50
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The IUPAC name of 10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one (CID 46925963) is 10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one.
What is the SMILES notation for 10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The canonical SMILES for 10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is Cc1cc2c(s1)c1cnn(Cc3ccc(C(C)(C)C)cc3)c(=O)c1n2C.
What is the InChIKey of 10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
The InChIKey is JKSCJUOAXUXSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-13-10-17-19(26-13)16-11-22-24(20(25)18(16)23(17)5)12-14-6-8-15(9-7-14)21(2,3)4/h6-11H,12H2,1-5H3.
What are the key properties of 10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one?
10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one has a molecular weight of 365.50 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-tert-butylphenyl)methyl]-4,7-dimethyl-3-thia-7,10,11-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,11-tetraen-9-one is sourced from PubChem (CID 46925963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).