13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

C20H20N6O2S2 — CID 91206717

IUPAC13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCSc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3noc(=S)n3C)c1)C2=O
InChIInChI=1S/C20H20N6O2S2/c1-24-16(23-28-20(24)29)12-5-3-6-13(9-12)26-11-14-7-4-8-25(14)17-15(18(26)27)10-21-19(22-17)30-2/h3,5-6,9-10,14H,4,7-8,11H2,1-2H3
InChIKeyVXHDLFFBCRTXEY-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.55
Rot. Bonds3

About 13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one

13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (PubChem CID 91206717) has the molecular formula C20H20N6O2S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.

Molecular Properties

Compound Name13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
PubChem CID91206717
Molecular FormulaC20H20N6O2S2
Molecular Weight440.55 g/mol
Exact Mass440.11
IUPAC Name13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
SMILESCSc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3noc(=S)n3C)c1)C2=O
InChIInChI=1S/C20H20N6O2S2/c1-24-16(23-28-20(24)29)12-5-3-6-13(9-12)26-11-14-7-4-8-25(14)17-15(18(26)27)10-21-19(22-17)30-2/h3,5-6,9-10,14H,4,7-8,11H2,1-2H3
InChIKeyVXHDLFFBCRTXEY-UHFFFAOYSA-N
XLogP3.55
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one with MolForge

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Related Compounds

8-[3-(2-chloro-4-pyridinyl)phenyl]-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 86643696
3-(cyclopropylmethyl)-5-[3-[(6S)-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,3,4-oxadiazol-2-one
CID 67350088
N-methyl-3-(13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl)benzamide
CID 67351566
(6S)-8-(1-methyl-2-oxoquinolin-5-yl)-13-methylsulfanyl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 90004215
(6S)-13-methylsulfanyl-8-quinolin-5-yl-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 90003469
(6S)-13-(ethylamino)-8-[3-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67349281
13-(ethylamino)-8-[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67348767
5-[3-[(6S)-11-chloro-13-methylsulfanyl-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(10),11,13-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
CID 86643709
3-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-1,2,4-oxadiazole-5-carboxamide
CID 67348848
5-[3-[(6S)-13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
CID 67352860
5-[3-[13-(ethylamino)-9-oxo-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-8-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one
CID 67352864
(6S)-13-(ethylamino)-8-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one
CID 67350095

Frequently Asked Questions

What is the IUPAC name of 13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The IUPAC name of 13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one (CID 91206717) is 13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one.
What is the SMILES notation for 13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The canonical SMILES for 13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is CSc1ncc2c(n1)N1CCCC1CN(c1cccc(-c3noc(=S)n3C)c1)C2=O.
What is the InChIKey of 13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
The InChIKey is VXHDLFFBCRTXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S2/c1-24-16(23-28-20(24)29)12-5-3-6-13(9-12)26-11-14-7-4-8-25(14)17-15(18(26)27)10-21-19(22-17)30-2/h3,5-6,9-10,14H,4,7-8,11H2,1-2H3.
What are the key properties of 13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one?
13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one has a molecular weight of 440.55 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methylsulfanyl-8-[3-(4-methyl-5-sulfanylidene-1,2,4-oxadiazol-3-yl)phenyl]-2,8,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),10,12-trien-9-one is sourced from PubChem (CID 91206717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).