7-benzyl-3-methyl-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 653431

IUPAC7-benzyl-3-methyl-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(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4
InChIInChI=1S/C19H18N4OS/c1-12-20-21-19-22(11-13-7-3-2-4-8-13)17(24)16-14-9-5-6-10-15(14)25-18(16)23(12)19/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyPKYMFYZCWZKUNJ-UHFFFAOYSA-N
MW350.45 g/mol
LogP3.34
Rot. Bonds2

About 7-benzyl-3-methyl-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-benzyl-3-methyl-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 653431) has the molecular formula C19H18N4OS and a molecular weight of 350.45 g/mol. Its IUPAC name is 7-benzyl-3-methyl-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-benzyl-3-methyl-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 CID653431
Molecular FormulaC19H18N4OS
Molecular Weight350.45 g/mol
Exact Mass350.12
IUPAC Name7-benzyl-3-methyl-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(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4
InChIInChI=1S/C19H18N4OS/c1-12-20-21-19-22(11-13-7-3-2-4-8-13)17(24)16-14-9-5-6-10-15(14)25-18(16)23(12)19/h2-4,7-8H,5-6,9-11H2,1H3
InChIKeyPKYMFYZCWZKUNJ-UHFFFAOYSA-N
XLogP3.34
TPSA52.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.45
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-benzyl-3-methyl-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 7-benzyl-3-methyl-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-benzyl-3-methyl-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 653431) is 7-benzyl-3-methyl-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-benzyl-3-methyl-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-benzyl-3-methyl-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(Cc3ccccc3)c(=O)c3c4c(sc3n12)CCCC4.
What is the InChIKey of 7-benzyl-3-methyl-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 PKYMFYZCWZKUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4OS/c1-12-20-21-19-22(11-13-7-3-2-4-8-13)17(24)16-14-9-5-6-10-15(14)25-18(16)23(12)19/h2-4,7-8H,5-6,9-11H2,1H3.
What are the key properties of 7-benzyl-3-methyl-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-benzyl-3-methyl-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 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-methyl-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 653431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).