cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone

C13H15N3O4S — CID 162958710

IUPACcyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone
SMILESO=C(C1CC1)N1CC2NS(=O)(=O)c3cccnc3OC2C1
InChIInChI=1S/C13H15N3O4S/c17-13(8-3-4-8)16-6-9-10(7-16)20-12-11(2-1-5-14-12)21(18,19)15-9/h1-2,5,8-10,15H,3-4,6-7H2
InChIKeyHDGLBAFVQXTRLX-UHFFFAOYSA-N
MW309.35 g/mol
LogP-0.26
Rot. Bonds1

About cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone

cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone (PubChem CID 162958710) has the molecular formula C13H15N3O4S and a molecular weight of 309.35 g/mol. Its IUPAC name is cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone.

Molecular Properties

Compound Namecyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone
PubChem CID162958710
Molecular FormulaC13H15N3O4S
Molecular Weight309.35 g/mol
Exact Mass309.08
IUPAC Namecyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone
SMILESO=C(C1CC1)N1CC2NS(=O)(=O)c3cccnc3OC2C1
InChIInChI=1S/C13H15N3O4S/c17-13(8-3-4-8)16-6-9-10(7-16)20-12-11(2-1-5-14-12)21(18,19)15-9/h1-2,5,8-10,15H,3-4,6-7H2
InChIKeyHDGLBAFVQXTRLX-UHFFFAOYSA-N
XLogP-0.26
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone?
The IUPAC name of cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone (CID 162958710) is cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone.
What is the SMILES notation for cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone?
The canonical SMILES for cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone is O=C(C1CC1)N1CC2NS(=O)(=O)c3cccnc3OC2C1.
What is the InChIKey of cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone?
The InChIKey is HDGLBAFVQXTRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4S/c17-13(8-3-4-8)16-6-9-10(7-16)20-12-11(2-1-5-14-12)21(18,19)15-9/h1-2,5,8-10,15H,3-4,6-7H2.
What are the key properties of cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone?
cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone has a molecular weight of 309.35 g/mol, XLogP of -0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone is sourced from PubChem (CID 162958710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).