5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one

C18H11N3OS3 — CID 2816630

IUPAC5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
SMILESO=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1cccs1)CS2
InChIInChI=1S/C18H11N3OS3/c22-17-12-9-15(11-5-2-1-3-6-11)25-16(12)19-18-21(17)20-13(10-24-18)14-7-4-8-23-14/h1-9H,10H2
InChIKeyGQQPMUYWTCMFEK-UHFFFAOYSA-N
MW381.51 g/mol
LogP4.54
Rot. Bonds2

About 5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one

5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one (PubChem CID 2816630) has the molecular formula C18H11N3OS3 and a molecular weight of 381.51 g/mol. Its IUPAC name is 5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one.

Molecular Properties

Compound Name5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
PubChem CID2816630
Molecular FormulaC18H11N3OS3
Molecular Weight381.51 g/mol
Exact Mass381.01
IUPAC Name5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one
SMILESO=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1cccs1)CS2
InChIInChI=1S/C18H11N3OS3/c22-17-12-9-15(11-5-2-1-3-6-11)25-16(12)19-18-21(17)20-13(10-24-18)14-7-4-8-23-14/h1-9H,10H2
InChIKeyGQQPMUYWTCMFEK-UHFFFAOYSA-N
XLogP4.54
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The IUPAC name of 5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one (CID 2816630) is 5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one.
What is the SMILES notation for 5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The canonical SMILES for 5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one is O=c1c2cc(-c3ccccc3)sc2nc2n1N=C(c1cccs1)CS2.
What is the InChIKey of 5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
The InChIKey is GQQPMUYWTCMFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11N3OS3/c22-17-12-9-15(11-5-2-1-3-6-11)25-16(12)19-18-21(17)20-13(10-24-18)14-7-4-8-23-14/h1-9H,10H2.
What are the key properties of 5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one?
5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one has a molecular weight of 381.51 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-12-thiophen-2-yl-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraen-2-one is sourced from PubChem (CID 2816630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).