13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

C24H23N3O2S — CID 3900125

IUPAC13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
SMILESO=C1C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=S)N1CC1CCCO1
InChIInChI=1S/C24H23N3O2S/c28-23-20-13-18-17-10-4-5-11-19(17)25-21(18)22(15-7-2-1-3-8-15)27(20)24(30)26(23)14-16-9-6-12-29-16/h1-5,7-8,10-11,16,20,22,25H,6,9,12-14H2
InChIKeyPQGLZYHKUUKCPU-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.79
Rot. Bonds3

About 13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one

13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (PubChem CID 3900125) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.

Molecular Properties

Compound Name13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
PubChem CID3900125
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one
SMILESO=C1C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=S)N1CC1CCCO1
InChIInChI=1S/C24H23N3O2S/c28-23-20-13-18-17-10-4-5-11-19(17)25-21(18)22(15-7-2-1-3-8-15)27(20)24(30)26(23)14-16-9-6-12-29-16/h1-5,7-8,10-11,16,20,22,25H,6,9,12-14H2
InChIKeyPQGLZYHKUUKCPU-UHFFFAOYSA-N
XLogP3.79
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-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 13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The IUPAC name of 13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one (CID 3900125) is 13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one.
What is the SMILES notation for 13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The canonical SMILES for 13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is O=C1C2Cc3c([nH]c4ccccc34)C(c3ccccc3)N2C(=S)N1CC1CCCO1.
What is the InChIKey of 13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
The InChIKey is PQGLZYHKUUKCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c28-23-20-13-18-17-10-4-5-11-19(17)25-21(18)22(15-7-2-1-3-8-15)27(20)24(30)26(23)14-16-9-6-12-29-16/h1-5,7-8,10-11,16,20,22,25H,6,9,12-14H2.
What are the key properties of 13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one?
13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one has a molecular weight of 417.53 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(oxolan-2-ylmethyl)-10-phenyl-12-sulfanylidene-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-14-one is sourced from PubChem (CID 3900125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).