12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one

C20H22N4OS — CID 1119840

IUPAC12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one
SMILESCCn1c(=O)c2c(n3c(=S)[nH]nc13)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C20H22N4OS/c1-2-23-17(25)15-16(24-18(23)21-22-19(24)26)14-9-5-4-8-13(14)12-20(15)10-6-3-7-11-20/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,22,26)
InChIKeyDEQBYTRDRTXHTA-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.00
Rot. Bonds1

About 12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one

12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one (PubChem CID 1119840) has the molecular formula C20H22N4OS and a molecular weight of 366.49 g/mol. Its IUPAC name is 12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one.

Molecular Properties

Compound Name12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one
PubChem CID1119840
Molecular FormulaC20H22N4OS
Molecular Weight366.49 g/mol
Exact Mass366.15
IUPAC Name12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one
SMILESCCn1c(=O)c2c(n3c(=S)[nH]nc13)-c1ccccc1CC21CCCCC1
InChIInChI=1S/C20H22N4OS/c1-2-23-17(25)15-16(24-18(23)21-22-19(24)26)14-9-5-4-8-13(14)12-20(15)10-6-3-7-11-20/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,22,26)
InChIKeyDEQBYTRDRTXHTA-UHFFFAOYSA-N
XLogP4.00
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one?
The IUPAC name of 12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one (CID 1119840) is 12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one.
What is the SMILES notation for 12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one?
The canonical SMILES for 12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one is CCn1c(=O)c2c(n3c(=S)[nH]nc13)-c1ccccc1CC21CCCCC1.
What is the InChIKey of 12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one?
The InChIKey is DEQBYTRDRTXHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4OS/c1-2-23-17(25)15-16(24-18(23)21-22-19(24)26)14-9-5-4-8-13(14)12-20(15)10-6-3-7-11-20/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,22,26).
What are the key properties of 12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one?
12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one has a molecular weight of 366.49 g/mol, XLogP of 4.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-ethyl-16-sulfanylidenespiro[12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaene-9,1'-cyclohexane]-11-one is sourced from PubChem (CID 1119840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).