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

C17H18N4OS — CID 753844

IUPAC9,9-diethyl-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(CC)Cc2ccccc2-c2nc3[nH][nH]c(=S)n3c(=O)c21
InChIInChI=1S/C17H18N4OS/c1-3-17(4-2)9-10-7-5-6-8-11(10)13-12(17)14(22)21-15(18-13)19-20-16(21)23/h5-8H,3-4,9H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyNZZZRBGBIOEZKC-UHFFFAOYSA-N
MW326.43 g/mol
LogP3.36
Rot. Bonds2

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

9,9-diethyl-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 753844) has the molecular formula C17H18N4OS and a molecular weight of 326.43 g/mol. Its IUPAC name is 9,9-diethyl-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 Name9,9-diethyl-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 CID753844
Molecular FormulaC17H18N4OS
Molecular Weight326.43 g/mol
Exact Mass326.12
IUPAC Name9,9-diethyl-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(CC)Cc2ccccc2-c2nc3[nH][nH]c(=S)n3c(=O)c21
InChIInChI=1S/C17H18N4OS/c1-3-17(4-2)9-10-7-5-6-8-11(10)13-12(17)14(22)21-15(18-13)19-20-16(21)23/h5-8H,3-4,9H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyNZZZRBGBIOEZKC-UHFFFAOYSA-N
XLogP3.36
TPSA65.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 9,9-diethyl-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

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Frequently Asked Questions

What is the IUPAC name of 9,9-diethyl-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 9,9-diethyl-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 753844) is 9,9-diethyl-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 9,9-diethyl-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 9,9-diethyl-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(CC)Cc2ccccc2-c2nc3[nH][nH]c(=S)n3c(=O)c21.
What is the InChIKey of 9,9-diethyl-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 NZZZRBGBIOEZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4OS/c1-3-17(4-2)9-10-7-5-6-8-11(10)13-12(17)14(22)21-15(18-13)19-20-16(21)23/h5-8H,3-4,9H2,1-2H3,(H,18,19)(H,20,23).
What are the key properties of 9,9-diethyl-13-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-11-one?
9,9-diethyl-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 326.43 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-diethyl-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 753844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).