2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one

C17H19N5OS — CID 15049927

IUPAC2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one
SMILESCN(C)c1nc2n(Cc3ccccc3)c3c(c(=O)n2n1)SCCC3
InChIInChI=1S/C17H19N5OS/c1-20(2)16-18-17-21(11-12-7-4-3-5-8-12)13-9-6-10-24-14(13)15(23)22(17)19-16/h3-5,7-8H,6,9-11H2,1-2H3
InChIKeyBGUCFLKNJCFMOO-UHFFFAOYSA-N
MW341.44 g/mol
LogP2.04
Rot. Bonds3

About 2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one

2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one (PubChem CID 15049927) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one.

Molecular Properties

Compound Name2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one
PubChem CID15049927
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one
SMILESCN(C)c1nc2n(Cc3ccccc3)c3c(c(=O)n2n1)SCCC3
InChIInChI=1S/C17H19N5OS/c1-20(2)16-18-17-21(11-12-7-4-3-5-8-12)13-9-6-10-24-14(13)15(23)22(17)19-16/h3-5,7-8H,6,9-11H2,1-2H3
InChIKeyBGUCFLKNJCFMOO-UHFFFAOYSA-N
XLogP2.04
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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8-N,8-N-diethyl-5-N,5-N-dimethyl-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-5,8-diamine
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one?
The IUPAC name of 2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one (CID 15049927) is 2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one.
What is the SMILES notation for 2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one?
The canonical SMILES for 2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one is CN(C)c1nc2n(Cc3ccccc3)c3c(c(=O)n2n1)SCCC3.
What is the InChIKey of 2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one?
The InChIKey is BGUCFLKNJCFMOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-20(2)16-18-17-21(11-12-7-4-3-5-8-12)13-9-6-10-24-14(13)15(23)22(17)19-16/h3-5,7-8H,6,9-11H2,1-2H3.
What are the key properties of 2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one?
2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one has a molecular weight of 341.44 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-(dimethylamino)-10-thia-2,4,6,7-tetrazatricyclo[7.4.0.03,7]trideca-1(9),3,5-trien-8-one is sourced from PubChem (CID 15049927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).