9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one

C16H16N4OS — CID 2967407

IUPAC9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one
SMILESCCC1(C)Cc2ccccc2-c2nc3[nH][nH]c(=S)n3c(=O)c21
InChIInChI=1S/C16H16N4OS/c1-3-16(2)8-9-6-4-5-7-10(9)12-11(16)13(21)20-14(17-12)18-19-15(20)22/h4-7H,3,8H2,1-2H3,(H,17,18)(H,19,22)
InChIKeyYBDPWJXUXGSXQF-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.97
Rot. Bonds1

About 9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one

9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one (PubChem CID 2967407) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one.

Molecular Properties

Compound Name9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one
PubChem CID2967407
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one
SMILESCCC1(C)Cc2ccccc2-c2nc3[nH][nH]c(=S)n3c(=O)c21
InChIInChI=1S/C16H16N4OS/c1-3-16(2)8-9-6-4-5-7-10(9)12-11(16)13(21)20-14(17-12)18-19-15(20)22/h4-7H,3,8H2,1-2H3,(H,17,18)(H,19,22)
InChIKeyYBDPWJXUXGSXQF-UHFFFAOYSA-N
XLogP2.97
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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'-cyclopentan]-2-yl)hydrazinecarbothioamide
CID 135399028
N-allyl-2-(4-oxo-4,6-dihydro-3H-spiro[benzo[h]quinazoline-5,1'-cyclohexan]-2-yl)hydrazinecarbothioamide
CID 135444524
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 9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one?
The IUPAC name of 9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one (CID 2967407) is 9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one.
What is the SMILES notation for 9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one?
The canonical SMILES for 9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one is CCC1(C)Cc2ccccc2-c2nc3[nH][nH]c(=S)n3c(=O)c21.
What is the InChIKey of 9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one?
The InChIKey is YBDPWJXUXGSXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-3-16(2)8-9-6-4-5-7-10(9)12-11(16)13(21)20-14(17-12)18-19-15(20)22/h4-7H,3,8H2,1-2H3,(H,17,18)(H,19,22).
What are the key properties of 9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one?
9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one has a molecular weight of 312.40 g/mol, XLogP of 2.97, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-9-methyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one is sourced from PubChem (CID 2967407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).