(10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione

C16H13N3O2S2 — CID 7332802

IUPAC(10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
SMILESCSc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc2sccn32)cc1
InChIInChI=1S/C16H13N3O2S2/c1-22-10-4-2-9(3-5-10)11-8-12(20)17-14-13(11)15(21)18-16-19(14)6-7-23-16/h2-7,11H,8H2,1H3,(H,17,20)/t11-/m1/s1
InChIKeyIKHXDYUYBFYQEL-LLVKDONJSA-N
MW343.43 g/mol
LogP2.95
Rot. Bonds2

About (10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione

(10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione (PubChem CID 7332802) has the molecular formula C16H13N3O2S2 and a molecular weight of 343.43 g/mol. Its IUPAC name is (10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione.

Molecular Properties

Compound Name(10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
PubChem CID7332802
Molecular FormulaC16H13N3O2S2
Molecular Weight343.43 g/mol
Exact Mass343.04
IUPAC Name(10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione
SMILESCSc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc2sccn32)cc1
InChIInChI=1S/C16H13N3O2S2/c1-22-10-4-2-9(3-5-10)11-8-12(20)17-14-13(11)15(21)18-16-19(14)6-7-23-16/h2-7,11H,8H2,1H3,(H,17,20)/t11-/m1/s1
InChIKeyIKHXDYUYBFYQEL-LLVKDONJSA-N
XLogP2.95
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione with MolForge

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Related Compounds

1-tert-butyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135632415
(6R)-6-(3-fluorophenyl)-11-methyl-1,3,9-triazatricyclo[8.4.0.02,7]tetradeca-2(7),9,11,13-tetraene-4,8-dione
CID 7332603
(13S)-13-[4-(diethylamino)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one
CID 95121544
1-(1,3-benzothiazol-2-yl)-3-methyl-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135893134
(4S)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136887288
(4R)-4-(4-methylsulfanylphenyl)-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135902518
(4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136888105
(4R)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916705
4-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)-3-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135620963
(7S)-3-(3-fluorophenyl)-7-(4-methylsulfanylphenyl)-6,7-dihydro-4H-thieno[3,2-b]pyridin-5-one
CID 94086391
(4R,7S)-4-(4-methylsulfanylphenyl)-7-thiophen-2-yl-1,3,4,6,7,8-hexahydroquinoline-2,5-dione
CID 7412972
(5S)-5-(4-hydroxyphenyl)-1-methyl-2-prop-2-enylsulfanyl-6,8-dihydro-5H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 7599082

Frequently Asked Questions

What is the IUPAC name of (10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The IUPAC name of (10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione (CID 7332802) is (10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione.
What is the SMILES notation for (10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The canonical SMILES for (10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione is CSc1ccc([C@H]2CC(=O)Nc3c2c(=O)nc2sccn32)cc1.
What is the InChIKey of (10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
The InChIKey is IKHXDYUYBFYQEL-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13N3O2S2/c1-22-10-4-2-9(3-5-10)11-8-12(20)17-14-13(11)15(21)18-16-19(14)6-7-23-16/h2-7,11H,8H2,1H3,(H,17,20)/t11-/m1/s1.
What are the key properties of (10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione?
(10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione has a molecular weight of 343.43 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-10-(4-methylsulfanylphenyl)-5-thia-2,7,13-triazatricyclo[7.4.0.02,6]trideca-1(9),3,6-triene-8,12-dione is sourced from PubChem (CID 7332802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).