12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one

C23H22N4OS — CID 3763694

IUPAC12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one
SMILESCCC1(C)Cc2ccccc2-c2c1c(=O)n(Cc1ccccc1)c1n[nH]c(=S)n21
InChIInChI=1S/C23H22N4OS/c1-3-23(2)13-16-11-7-8-12-17(16)19-18(23)20(28)26(14-15-9-5-4-6-10-15)21-24-25-22(29)27(19)21/h4-12H,3,13-14H2,1-2H3,(H,25,29)
InChIKeyXLQHGPHCSKHJQY-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.49
Rot. Bonds3

About 12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one

12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one (PubChem CID 3763694) has the molecular formula C23H22N4OS and a molecular weight of 402.52 g/mol. Its IUPAC name is 12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one.

Molecular Properties

Compound Name12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one
PubChem CID3763694
Molecular FormulaC23H22N4OS
Molecular Weight402.52 g/mol
Exact Mass402.15
IUPAC Name12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one
SMILESCCC1(C)Cc2ccccc2-c2c1c(=O)n(Cc1ccccc1)c1n[nH]c(=S)n21
InChIInChI=1S/C23H22N4OS/c1-3-23(2)13-16-11-7-8-12-17(16)19-18(23)20(28)26(14-15-9-5-4-6-10-15)21-24-25-22(29)27(19)21/h4-12H,3,13-14H2,1-2H3,(H,25,29)
InChIKeyXLQHGPHCSKHJQY-UHFFFAOYSA-N
XLogP4.49
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one?
The IUPAC name of 12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one (CID 3763694) is 12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one.
What is the SMILES notation for 12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one?
The canonical SMILES for 12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one is CCC1(C)Cc2ccccc2-c2c1c(=O)n(Cc1ccccc1)c1n[nH]c(=S)n21.
What is the InChIKey of 12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one?
The InChIKey is XLQHGPHCSKHJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4OS/c1-3-23(2)13-16-11-7-8-12-17(16)19-18(23)20(28)26(14-15-9-5-4-6-10-15)21-24-25-22(29)27(19)21/h4-12H,3,13-14H2,1-2H3,(H,25,29).
What are the key properties of 12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one?
12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one has a molecular weight of 402.52 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-benzyl-9-ethyl-9-methyl-16-sulfanylidene-12,14,15,17-tetrazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2,4,6,13-pentaen-11-one is sourced from PubChem (CID 3763694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).