13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one

C19H20N4OS — CID 1388730

IUPAC13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one
SMILESCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3
InChIInChI=1S/C19H20N4OS/c1-25-18-22-21-17-20-15-13-8-4-3-7-12(13)11-19(9-5-2-6-10-19)14(15)16(24)23(17)18/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,21)
InChIKeyBUWMQTXKECMREG-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.56
Rot. Bonds1

About 13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one

13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one (PubChem CID 1388730) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one.

Molecular Properties

Compound Name13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one
PubChem CID1388730
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one
SMILESCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3
InChIInChI=1S/C19H20N4OS/c1-25-18-22-21-17-20-15-13-8-4-3-7-12(13)11-19(9-5-2-6-10-19)14(15)16(24)23(17)18/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,21)
InChIKeyBUWMQTXKECMREG-UHFFFAOYSA-N
XLogP3.56
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one with MolForge

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Related Compounds

5-ethyl-2-hydrazinyl-5-methyl-5,6-dihydrobenzo[h]quinazolin-4(3H)-one
CID 135415731
5,5-Diethyl-2-hydrazinyl-1,6-dihydrobenzo[h]quinazolin-4-one
CID 135496455
2-Hydrazinyl-5,5-dimethyl-1,6-dihydrobenzo[h]quinazolin-4-one
CID 135466692
[(7-oxo-7,11-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-9-yl)thio]acetonitrile
CID 664125
4-ethyl-1-mercapto-4H-spiro[benzo[h][1,2,4]triazolo[4,3-a]quinazoline-6,1'-cyclohexan]-5(7H)-one
CID 1119840
9-(ethylthio)-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclohexan]-7(12H)-one
CID 1384413
9-(ethylthio)-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(12H)-one
CID 1399699
2-((7-oxo-7,12-dihydro-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclohexan]-9-yl)thio)acetonitrile
CID 1613041
N-allyl-2-(4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)hydrazinecarbothioamide
CID 135444524
11-methyl-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(11H)-one
CID 911067
5-Ethyl-5-methyl-2-methylsulfanyl-1,6-dihydrobenzo[h]quinazolin-4-one
CID 135527645
9-(methylthio)-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(12H)-one
CID 944649

Frequently Asked Questions

What is the IUPAC name of 13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one?
The IUPAC name of 13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one (CID 1388730) is 13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one.
What is the SMILES notation for 13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one?
The canonical SMILES for 13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one is CSc1n[nH]c2nc3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3.
What is the InChIKey of 13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one?
The InChIKey is BUWMQTXKECMREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-25-18-22-21-17-20-15-13-8-4-3-7-12(13)11-19(9-5-2-6-10-19)14(15)16(24)23(17)18/h3-4,7-8H,2,5-6,9-11H2,1H3,(H,20,21).
What are the key properties of 13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one?
13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one has a molecular weight of 352.46 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclohexane]-11-one is sourced from PubChem (CID 1388730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).