12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

C23H26N4O2S2 — CID 660479

IUPAC12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)Sc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4
InChIInChI=1S/C23H26N4O2S2/c1-14(2)30-22-25-24-21-26(11-10-15-8-6-5-7-9-15)19(28)18-16-12-23(3,4)29-13-17(16)31-20(18)27(21)22/h5-9,14H,10-13H2,1-4H3
InChIKeyKAHSSNPQFDIVFI-UHFFFAOYSA-N
MW454.62 g/mol
LogP4.70
Rot. Bonds5

About 12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one

12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (PubChem CID 660479) has the molecular formula C23H26N4O2S2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.

Molecular Properties

Compound Name12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
PubChem CID660479
Molecular FormulaC23H26N4O2S2
Molecular Weight454.62 g/mol
Exact Mass454.15
IUPAC Name12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCC(C)Sc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4
InChIInChI=1S/C23H26N4O2S2/c1-14(2)30-22-25-24-21-26(11-10-15-8-6-5-7-9-15)19(28)18-16-12-23(3,4)29-13-17(16)31-20(18)27(21)22/h5-9,14H,10-13H2,1-4H3
InChIKeyKAHSSNPQFDIVFI-UHFFFAOYSA-N
XLogP4.70
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-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 12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The IUPAC name of 12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one (CID 660479) is 12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one.
What is the SMILES notation for 12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The canonical SMILES for 12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is CC(C)Sc1nnc2n(CCc3ccccc3)c(=O)c3c4c(sc3n12)COC(C)(C)C4.
What is the InChIKey of 12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
The InChIKey is KAHSSNPQFDIVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S2/c1-14(2)30-22-25-24-21-26(11-10-15-8-6-5-7-9-15)19(28)18-16-12-23(3,4)29-13-17(16)31-20(18)27(21)22/h5-9,14H,10-13H2,1-4H3.
What are the key properties of 12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one has a molecular weight of 454.62 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-7-(2-phenylethyl)-3-propan-2-ylsulfanyl-13-oxa-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one is sourced from PubChem (CID 660479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).