7-methyl-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

C15H16N4OS2 — CID 658091

IUPAC7-methyl-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(C)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C15H16N4OS2/c1-8(2)7-21-15-17-16-14-18(3)12(20)11-9-5-4-6-10(9)22-13(11)19(14)15/h1,4-7H2,2-3H3
InChIKeyJJYFUZVXIZQIHN-UHFFFAOYSA-N
MW332.45 g/mol
LogP2.80
Rot. Bonds3

About 7-methyl-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-methyl-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 658091) has the molecular formula C15H16N4OS2 and a molecular weight of 332.45 g/mol. Its IUPAC name is 7-methyl-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-methyl-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 CID658091
Molecular FormulaC15H16N4OS2
Molecular Weight332.45 g/mol
Exact Mass332.08
IUPAC Name7-methyl-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(C)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C15H16N4OS2/c1-8(2)7-21-15-17-16-14-18(3)12(20)11-9-5-4-6-10(9)22-13(11)19(14)15/h1,4-7H2,2-3H3
InChIKeyJJYFUZVXIZQIHN-UHFFFAOYSA-N
XLogP2.80
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-methyl-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

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
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
2-[(8-Tert-butyl-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 664608
4-methyl-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
CID 912235
Methyl [(4-cyclohexyl-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]acetate
CID 1357439
4-benzyl-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 1371886
4-cyclohexyl-1-methyl-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
CID 3240996
1-Methylsulfanyl-4-phenyl-7,8-dihydro-4H,6H-9-thia-2,3,4,9b-tetraaza-cyclopenta[b]-as-indacen-5-one
CID 649310
4-methyl-1-(propylsulfanyl)-7,8-dihydro-6H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
CID 658097
4-ethyl-7,8-dihydro-4H-cyclopenta[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(6H)-one
CID 913020

Frequently Asked Questions

What is the IUPAC name of 7-methyl-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-methyl-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 658091) is 7-methyl-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-methyl-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-methyl-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(C)c(=O)c3c4c(sc3n12)CCC4.
What is the InChIKey of 7-methyl-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 JJYFUZVXIZQIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS2/c1-8(2)7-21-15-17-16-14-18(3)12(20)11-9-5-4-6-10(9)22-13(11)19(14)15/h1,4-7H2,2-3H3.
What are the key properties of 7-methyl-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-methyl-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 332.45 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-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 658091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).