13-ethylsulfanylspiro[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

C20H22N4OS — CID 1384413

IUPAC13-ethylsulfanylspiro[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
SMILESCCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3
InChIInChI=1S/C20H22N4OS/c1-2-26-19-23-22-18-21-16-14-9-5-4-8-13(14)12-20(10-6-3-7-11-20)15(16)17(25)24(18)19/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,21,22)
InChIKeyCVAFMZFGNMLJEQ-UHFFFAOYSA-N
MW366.49 g/mol
LogP3.95
Rot. Bonds2

About 13-ethylsulfanylspiro[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-ethylsulfanylspiro[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 1384413) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 13-ethylsulfanylspiro[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-ethylsulfanylspiro[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 CID1384413
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name13-ethylsulfanylspiro[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
SMILESCCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3
InChIInChI=1S/C20H22N4OS/c1-2-26-19-23-22-18-21-16-14-9-5-4-8-13(14)12-20(10-6-3-7-11-20)15(16)17(25)24(18)19/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,21,22)
InChIKeyCVAFMZFGNMLJEQ-UHFFFAOYSA-N
XLogP3.95
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 13-ethylsulfanylspiro[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
9-(methylsulfanyl)-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclohexan]-7(11H)-one
CID 1388730
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
Spiro(benzo(h)quinazoline-5(3H),1'-cyclohexan)-4(6H)-one, 2-(ethylthio)-3-methyl-
CID 690268
[(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
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
2-[(5-Ethyl-4-hydroxy-5-methyl-5,6-dihydrobenzo[h]quinazolin-2-yl)sulfanyl]acetamide
CID 135473914
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
9-(allylthio)-5H-spiro[benzo[h][1,2,4]triazolo[3,4-b]quinazoline-6,1'-cyclopentan]-7(12H)-one
CID 1628735

Frequently Asked Questions

What is the IUPAC name of 13-ethylsulfanylspiro[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-ethylsulfanylspiro[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 1384413) is 13-ethylsulfanylspiro[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-ethylsulfanylspiro[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-ethylsulfanylspiro[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 CCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCCC1)Cc1ccccc1-3.
What is the InChIKey of 13-ethylsulfanylspiro[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 CVAFMZFGNMLJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-2-26-19-23-22-18-21-16-14-9-5-4-8-13(14)12-20(10-6-3-7-11-20)15(16)17(25)24(18)19/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,21,22).
What are the key properties of 13-ethylsulfanylspiro[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-ethylsulfanylspiro[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 366.49 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethylsulfanylspiro[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 1384413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).