11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

C19H9F3IN3OS2 — CID 143487290

IUPAC11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1c2sc3nc(C4=CI=CS4)cc(C(F)(F)F)c3c2ncn1-c1ccccc1
InChIInChI=1S/C19H9F3IN3OS2/c20-19(21,22)11-6-12(13-7-23-8-28-13)25-17-14(11)15-16(29-17)18(27)26(9-24-15)10-4-2-1-3-5-10/h1-9H
InChIKeySPBVQRXJEQJYPE-UHFFFAOYSA-N
MW543.33 g/mol
LogP5.79
Rot. Bonds2

About 11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one

11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (PubChem CID 143487290) has the molecular formula C19H9F3IN3OS2 and a molecular weight of 543.33 g/mol. Its IUPAC name is 11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.

Molecular Properties

Compound Name11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
PubChem CID143487290
Molecular FormulaC19H9F3IN3OS2
Molecular Weight543.33 g/mol
Exact Mass542.92
IUPAC Name11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
SMILESO=c1c2sc3nc(C4=CI=CS4)cc(C(F)(F)F)c3c2ncn1-c1ccccc1
InChIInChI=1S/C19H9F3IN3OS2/c20-19(21,22)11-6-12(13-7-23-8-28-13)25-17-14(11)15-16(29-17)18(27)26(9-24-15)10-4-2-1-3-5-10/h1-9H
InChIKeySPBVQRXJEQJYPE-UHFFFAOYSA-N
XLogP5.79
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.33
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The IUPAC name of 11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one (CID 143487290) is 11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one.
What is the SMILES notation for 11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The canonical SMILES for 11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is O=c1c2sc3nc(C4=CI=CS4)cc(C(F)(F)F)c3c2ncn1-c1ccccc1.
What is the InChIKey of 11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
The InChIKey is SPBVQRXJEQJYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F3IN3OS2/c20-19(21,22)11-6-12(13-7-23-8-28-13)25-17-14(11)15-16(29-17)18(27)26(9-24-15)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one?
11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one has a molecular weight of 543.33 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(1λ3-ioda-3-thiacyclopenta-1,4-dien-4-yl)-5-phenyl-13-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one is sourced from PubChem (CID 143487290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).