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

C19H18N4OS — CID 659223

IUPAC3,13-dimethyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CC(C)CC4
InChIInChI=1S/C19H18N4OS/c1-11-8-9-14-15(10-11)25-18-16(14)17(24)23(13-6-4-3-5-7-13)19-21-20-12(2)22(18)19/h3-7,11H,8-10H2,1-2H3
InChIKeyCXJWGAMGDYAHPZ-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.53
Rot. Bonds1

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

3,13-dimethyl-7-phenyl-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 659223) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 3,13-dimethyl-7-phenyl-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 Name3,13-dimethyl-7-phenyl-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 CID659223
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name3,13-dimethyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one
SMILESCc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CC(C)CC4
InChIInChI=1S/C19H18N4OS/c1-11-8-9-14-15(10-11)25-18-16(14)17(24)23(13-6-4-3-5-7-13)19-21-20-12(2)22(18)19/h3-7,11H,8-10H2,1-2H3
InChIKeyCXJWGAMGDYAHPZ-UHFFFAOYSA-N
XLogP3.53
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3,13-dimethyl-7-phenyl-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

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Frequently Asked Questions

What is the IUPAC name of 3,13-dimethyl-7-phenyl-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 3,13-dimethyl-7-phenyl-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 659223) is 3,13-dimethyl-7-phenyl-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 3,13-dimethyl-7-phenyl-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 3,13-dimethyl-7-phenyl-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 Cc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CC(C)CC4.
What is the InChIKey of 3,13-dimethyl-7-phenyl-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 CXJWGAMGDYAHPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-11-8-9-14-15(10-11)25-18-16(14)17(24)23(13-6-4-3-5-7-13)19-21-20-12(2)22(18)19/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 3,13-dimethyl-7-phenyl-16-thia-2,4,5,7-tetrazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15)-tetraen-8-one?
3,13-dimethyl-7-phenyl-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 350.45 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,13-dimethyl-7-phenyl-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 659223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).