7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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

C21H22N4O2S2 — CID 3820099

IUPAC7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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
SMILESCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4
InChIInChI=1S/C21H22N4O2S2/c1-11(2)15-9-14-16(10-27-15)29-19-17(14)18(26)24(13-7-5-12(3)6-8-13)20-22-23-21(28-4)25(19)20/h5-8,11,15H,9-10H2,1-4H3
InChIKeyVRKOASDRBNQPPH-UHFFFAOYSA-N
MW426.57 g/mol
LogP4.22
Rot. Bonds3

About 7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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

7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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 3820099) has the molecular formula C21H22N4O2S2 and a molecular weight of 426.57 g/mol. Its IUPAC name is 7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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 Name7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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 CID3820099
Molecular FormulaC21H22N4O2S2
Molecular Weight426.57 g/mol
Exact Mass426.12
IUPAC Name7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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
SMILESCSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4
InChIInChI=1S/C21H22N4O2S2/c1-11(2)15-9-14-16(10-27-15)29-19-17(14)18(26)24(13-7-5-12(3)6-8-13)20-22-23-21(28-4)25(19)20/h5-8,11,15H,9-10H2,1-4H3
InChIKeyVRKOASDRBNQPPH-UHFFFAOYSA-N
XLogP4.22
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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 7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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 7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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 3820099) is 7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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 7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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 7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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 CSc1nnc2n(-c3ccc(C)cc3)c(=O)c3c4c(sc3n12)COC(C(C)C)C4.
What is the InChIKey of 7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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 VRKOASDRBNQPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2S2/c1-11(2)15-9-14-16(10-27-15)29-19-17(14)18(26)24(13-7-5-12(3)6-8-13)20-22-23-21(28-4)25(19)20/h5-8,11,15H,9-10H2,1-4H3.
What are the key properties of 7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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?
7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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 426.57 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-3-methylsulfanyl-12-propan-2-yl-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 3820099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).