4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one

C20H17N3O2S2 — CID 1395543

IUPAC4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one
SMILESCC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(=O)[nH]c(=S)[nH]c4c23)CO1
InChIInChI=1S/C20H17N3O2S2/c1-20(2)8-11-12(9-25-20)14(10-6-4-3-5-7-10)21-18-13(11)15-16(27-18)17(24)23-19(26)22-15/h3-7H,8-9H2,1-2H3,(H2,22,23,24,26)
InChIKeyZXQZNRYVGMYVQG-UHFFFAOYSA-N
MW395.51 g/mol
LogP4.71
Rot. Bonds1

About 4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one

4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one (PubChem CID 1395543) has the molecular formula C20H17N3O2S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is 4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one.

Molecular Properties

Compound Name4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one
PubChem CID1395543
Molecular FormulaC20H17N3O2S2
Molecular Weight395.51 g/mol
Exact Mass395.08
IUPAC Name4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one
SMILESCC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(=O)[nH]c(=S)[nH]c4c23)CO1
InChIInChI=1S/C20H17N3O2S2/c1-20(2)8-11-12(9-25-20)14(10-6-4-3-5-7-10)21-18-13(11)15-16(27-18)17(24)23-19(26)22-15/h3-7H,8-9H2,1-2H3,(H2,22,23,24,26)
InChIKeyZXQZNRYVGMYVQG-UHFFFAOYSA-N
XLogP4.71
TPSA70.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one?
The IUPAC name of 4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one (CID 1395543) is 4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one.
What is the SMILES notation for 4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one?
The canonical SMILES for 4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one is CC1(C)Cc2c(c(-c3ccccc3)nc3sc4c(=O)[nH]c(=S)[nH]c4c23)CO1.
What is the InChIKey of 4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one?
The InChIKey is ZXQZNRYVGMYVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O2S2/c1-20(2)8-11-12(9-25-20)14(10-6-4-3-5-7-10)21-18-13(11)15-16(27-18)17(24)23-19(26)22-15/h3-7H,8-9H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one?
4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one has a molecular weight of 395.51 g/mol, XLogP of 4.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-8-phenyl-15-sulfanylidene-5-oxa-11-thia-9,14,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2(7),8,12(17)-tetraen-13-one is sourced from PubChem (CID 1395543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).