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'-cyclopentane]-11-one

C18H18N4OS — CID 944649

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'-cyclopentane]-11-one
SMILESCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3
InChIInChI=1S/C18H18N4OS/c1-24-17-21-20-16-19-14-12-7-3-2-6-11(12)10-18(8-4-5-9-18)13(14)15(23)22(16)17/h2-3,6-7H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyMFUAJZKXOYLGEV-UHFFFAOYSA-N
MW338.44 g/mol
LogP3.17
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'-cyclopentane]-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'-cyclopentane]-11-one (PubChem CID 944649) has the molecular formula C18H18N4OS and a molecular weight of 338.44 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'-cyclopentane]-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'-cyclopentane]-11-one
PubChem CID944649
Molecular FormulaC18H18N4OS
Molecular Weight338.44 g/mol
Exact Mass338.12
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'-cyclopentane]-11-one
SMILESCSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)Cc1ccccc1-3
InChIInChI=1S/C18H18N4OS/c1-24-17-21-20-16-19-14-12-7-3-2-6-11(12)10-18(8-4-5-9-18)13(14)15(23)22(16)17/h2-3,6-7H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyMFUAJZKXOYLGEV-UHFFFAOYSA-N
XLogP3.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 53.17
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'-cyclopentane]-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
[(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'-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'-cyclopentan]-2-yl)hydrazinecarbothioamide
CID 135399028
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-(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-methylsulfanylspiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,16-hexaene-9,1'-cyclopentane]-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'-cyclopentane]-11-one (CID 944649) 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'-cyclopentane]-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'-cyclopentane]-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'-cyclopentane]-11-one is CSc1n[nH]c2nc3c(c(=O)n12)C1(CCCC1)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'-cyclopentane]-11-one?
The InChIKey is MFUAJZKXOYLGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS/c1-24-17-21-20-16-19-14-12-7-3-2-6-11(12)10-18(8-4-5-9-18)13(14)15(23)22(16)17/h2-3,6-7H,4-5,8-10H2,1H3,(H,19,20).
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'-cyclopentane]-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'-cyclopentane]-11-one has a molecular weight of 338.44 g/mol, XLogP of 3.17, 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'-cyclopentane]-11-one is sourced from PubChem (CID 944649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).