13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C10H5ClF3N5OS — CID 155287349

IUPAC13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCN1c2nc(Cl)ncc2NC(=O)c2nc(C(F)(F)F)sc21
InChIInChI=1S/C10H5ClF3N5OS/c1-19-5-3(2-15-9(11)18-5)16-6(20)4-7(19)21-8(17-4)10(12,13)14/h2H,1H3,(H,16,20)
InChIKeyJNLJNCRPMLEHQN-UHFFFAOYSA-N
MW335.70 g/mol
LogP2.94
Rot. Bonds

About 13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 155287349) has the molecular formula C10H5ClF3N5OS and a molecular weight of 335.70 g/mol. Its IUPAC name is 13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

Compound Name13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
PubChem CID155287349
Molecular FormulaC10H5ClF3N5OS
Molecular Weight335.70 g/mol
Exact Mass334.99
IUPAC Name13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
SMILESCN1c2nc(Cl)ncc2NC(=O)c2nc(C(F)(F)F)sc21
InChIInChI=1S/C10H5ClF3N5OS/c1-19-5-3(2-15-9(11)18-5)16-6(20)4-7(19)21-8(17-4)10(12,13)14/h2H,1H3,(H,16,20)
InChIKeyJNLJNCRPMLEHQN-UHFFFAOYSA-N
XLogP2.94
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.70
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one with MolForge

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Related Compounds

13-chloro-2-methyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287637
13-chloro-5,9-dimethyl-2-(2,2,2-trifluoroethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155287660
(7S)-2-chloro-7-ethyl-8-methyl-5,7-dihydropteridin-6-one
CID 146195195
2-chloro-8-(3-hydroxypropyl)-7-methylidene-5H-pteridin-6-one
CID 90368268
2-chloro-6a-methyl-5,7,8,9-tetrahydropyrrolo[2,1-h]pteridin-6-one
CID 123520942
(5Z)-13-chloro-5-ethylidene-7-[(Z)-prop-1-enyl]-2,9,12,14-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),6,10,12-tetraen-8-one
CID 145360454
13-chloro-2-ethyl-5,9-dimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
CID 155721806
2-chloro-7-methyl-8-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-5,7-dihydropteridin-6-one
CID 165401012
2-chloro-9-cyclopentyl-7,7-dimethyl-5,8-dihydropyrimido[4,5-b][1,4]diazepin-6-one
CID 58154012
2-chloro-9-phenyl-7,8-dihydro-5H-pyrimido[4,5-b][1,4]diazepin-6-one
CID 58153911
2-chloro-8-methyl-6,7-dihydro-5H-pteridine
CID 55252657
(7R)-2-chloro-8-(3,3-difluorocyclobutyl)-7-ethyl-5,7-dihydropteridin-6-one
CID 71603032

Frequently Asked Questions

What is the IUPAC name of 13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The IUPAC name of 13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 155287349) is 13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.
What is the SMILES notation for 13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The canonical SMILES for 13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is CN1c2nc(Cl)ncc2NC(=O)c2nc(C(F)(F)F)sc21.
What is the InChIKey of 13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
The InChIKey is JNLJNCRPMLEHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5ClF3N5OS/c1-19-5-3(2-15-9(11)18-5)16-6(20)4-7(19)21-8(17-4)10(12,13)14/h2H,1H3,(H,16,20).
What are the key properties of 13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?
13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 335.70 g/mol, XLogP of 2.94, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-chloro-2-methyl-5-(trifluoromethyl)-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 155287349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).