7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

C21H20N4OS2 — CID 1371886

IUPAC7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESC=C(C)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C21H20N4OS2/c1-13(2)12-27-21-23-22-20-24(11-14-7-4-3-5-8-14)18(26)17-15-9-6-10-16(15)28-19(17)25(20)21/h3-5,7-8H,1,6,9-12H2,2H3
InChIKeySZYMQLIJVMZZDY-UHFFFAOYSA-N
MW408.55 g/mol
LogP4.31
Rot. Bonds5

About 7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one (PubChem CID 1371886) has the molecular formula C21H20N4OS2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.

Molecular Properties

Compound Name7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
PubChem CID1371886
Molecular FormulaC21H20N4OS2
Molecular Weight408.55 g/mol
Exact Mass408.11
IUPAC Name7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESC=C(C)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C21H20N4OS2/c1-13(2)12-27-21-23-22-20-24(11-14-7-4-3-5-8-14)18(26)17-15-9-6-10-16(15)28-19(17)25(20)21/h3-5,7-8H,1,6,9-12H2,2H3
InChIKeySZYMQLIJVMZZDY-UHFFFAOYSA-N
XLogP4.31
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one with MolForge

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Related Compounds

4-methyl-1-((2-methylallyl)thio)-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
CID 658091
4-(2-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 709943
1-(ethylsulfanyl)-4-(3-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 1420323
4-(3-methylphenyl)-1-(propylsulfanyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 2718232
1-[(3-methylbutyl)sulfanyl]-4-(3-methylphenyl)-6,7,8,9-tetrahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 22331829
2,3-dimethyl-5-phenyl-8-(propylsulfanyl)thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-4(5H)-one
CID 2907715
Ethyl 2-((4-cyclohexyl-5-oxo-4,5,6,7,8,9-hexahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)thio)acetate
CID 658102
ethyl [(4-benzyl-5-oxo-4,5,7,8-tetrahydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetate
CID 658153
3-Benzylsulfanyl-13-methyl-7-phenyl-16-thia-2,4,5,7,13-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
CID 658950
4,8-dibenzyl-6,7,8,9-tetrahydropyrido[4',3':4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 658958
N,N-dibutyl-2-[(4-methyl-5-oxo-4,5,6,7,8,9-hexahydro[1]benzothieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)sulfanyl]acetamide
CID 660792
4-ethyl-1-((4-fluorobenzyl)thio)-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 662241

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The IUPAC name of 7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one (CID 1371886) is 7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.
What is the SMILES notation for 7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The canonical SMILES for 7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is C=C(C)CSc1nnc2n(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCC4.
What is the InChIKey of 7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The InChIKey is SZYMQLIJVMZZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS2/c1-13(2)12-27-21-23-22-20-24(11-14-7-4-3-5-8-14)18(26)17-15-9-6-10-16(15)28-19(17)25(20)21/h3-5,7-8H,1,6,9-12H2,2H3.
What are the key properties of 7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one has a molecular weight of 408.55 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-(2-methylprop-2-enylsulfanyl)-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is sourced from PubChem (CID 1371886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).