4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one

C17H14N2OS2 — CID 2927181

IUPAC4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one
SMILESCc1sc2c(c1C)c(=O)nc1n2C(c2ccccc2)C=CS1
InChIInChI=1S/C17H14N2OS2/c1-10-11(2)22-16-14(10)15(20)18-17-19(16)13(8-9-21-17)12-6-4-3-5-7-12/h3-9,13H,1-2H3
InChIKeyNZBLEWUCLAJCPX-UHFFFAOYSA-N
MW326.45 g/mol
LogP4.28
Rot. Bonds1

About 4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one

4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one (PubChem CID 2927181) has the molecular formula C17H14N2OS2 and a molecular weight of 326.45 g/mol. Its IUPAC name is 4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one.

Molecular Properties

Compound Name4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one
PubChem CID2927181
Molecular FormulaC17H14N2OS2
Molecular Weight326.45 g/mol
Exact Mass326.05
IUPAC Name4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one
SMILESCc1sc2c(c1C)c(=O)nc1n2C(c2ccccc2)C=CS1
InChIInChI=1S/C17H14N2OS2/c1-10-11(2)22-16-14(10)15(20)18-17-19(16)13(8-9-21-17)12-6-4-3-5-7-12/h3-9,13H,1-2H3
InChIKeyNZBLEWUCLAJCPX-UHFFFAOYSA-N
XLogP4.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.45
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one?
The IUPAC name of 4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one (CID 2927181) is 4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one.
What is the SMILES notation for 4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one?
The canonical SMILES for 4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one is Cc1sc2c(c1C)c(=O)nc1n2C(c2ccccc2)C=CS1.
What is the InChIKey of 4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one?
The InChIKey is NZBLEWUCLAJCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2OS2/c1-10-11(2)22-16-14(10)15(20)18-17-19(16)13(8-9-21-17)12-6-4-3-5-7-12/h3-9,13H,1-2H3.
What are the key properties of 4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one?
4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one has a molecular weight of 326.45 g/mol, XLogP of 4.28, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-13-phenyl-3,10-dithia-1,8-diazatricyclo[7.4.0.02,6]trideca-2(6),4,8,11-tetraen-7-one is sourced from PubChem (CID 2927181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).