3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

C17H14N4OS2 — CID 649310

IUPAC3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C17H14N4OS2/c1-23-17-19-18-16-20(10-6-3-2-4-7-10)14(22)13-11-8-5-9-12(11)24-15(13)21(16)17/h2-4,6-7H,5,8-9H2,1H3
InChIKeySMKGNTQIYGOYCK-UHFFFAOYSA-N
MW354.46 g/mol
LogP3.31
Rot. Bonds2

About 3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one

3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one (PubChem CID 649310) has the molecular formula C17H14N4OS2 and a molecular weight of 354.46 g/mol. Its IUPAC name is 3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.

Molecular Properties

Compound Name3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
PubChem CID649310
Molecular FormulaC17H14N4OS2
Molecular Weight354.46 g/mol
Exact Mass354.06
IUPAC Name3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one
SMILESCSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC4
InChIInChI=1S/C17H14N4OS2/c1-23-17-19-18-16-20(10-6-3-2-4-7-10)14(22)13-11-8-5-9-12(11)24-15(13)21(16)17/h2-4,6-7H,5,8-9H2,1H3
InChIKeySMKGNTQIYGOYCK-UHFFFAOYSA-N
XLogP3.31
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.46
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The IUPAC name of 3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one (CID 649310) is 3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one.
What is the SMILES notation for 3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The canonical SMILES for 3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is CSc1nnc2n(-c3ccccc3)c(=O)c3c4c(sc3n12)CCC4.
What is the InChIKey of 3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
The InChIKey is SMKGNTQIYGOYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4OS2/c1-23-17-19-18-16-20(10-6-3-2-4-7-10)14(22)13-11-8-5-9-12(11)24-15(13)21(16)17/h2-4,6-7H,5,8-9H2,1H3.
What are the key properties of 3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one?
3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one has a molecular weight of 354.46 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-7-phenyl-15-thia-2,4,5,7-tetrazatetracyclo[7.6.0.02,6.010,14]pentadeca-1(9),3,5,10(14)-tetraen-8-one is sourced from PubChem (CID 649310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).