(4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

C19H12F3N3OS3 — CID 28922497

IUPAC(4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCc1ccc([C@@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)s1
InChIInChI=1S/C19H12F3N3OS3/c1-8-4-5-11(28-8)16-24-14-13-9(10-3-2-6-27-10)7-12(19(20,21)22)23-18(13)29-15(14)17(26)25-16/h2-7,16,24H,1H3,(H,25,26)/t16-/m0/s1
InChIKeyFZMPAMLBWRMYRI-INIZCTEOSA-N
MW451.52 g/mol
LogP6.27
Rot. Bonds2

About (4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one

(4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (PubChem CID 28922497) has the molecular formula C19H12F3N3OS3 and a molecular weight of 451.52 g/mol. Its IUPAC name is (4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.

Molecular Properties

Compound Name(4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
PubChem CID28922497
Molecular FormulaC19H12F3N3OS3
Molecular Weight451.52 g/mol
Exact Mass451.01
IUPAC Name(4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
SMILESCc1ccc([C@@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)s1
InChIInChI=1S/C19H12F3N3OS3/c1-8-4-5-11(28-8)16-24-14-13-9(10-3-2-6-27-10)7-12(19(20,21)22)23-18(13)29-15(14)17(26)25-16/h2-7,16,24H,1H3,(H,25,26)/t16-/m0/s1
InChIKeyFZMPAMLBWRMYRI-INIZCTEOSA-N
XLogP6.27
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.52
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one with MolForge

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Related Compounds

(4R)-4-(1-ethyl-3-methylpyrazol-4-yl)-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 1000469
(4S)-13-(methoxymethyl)-11-methyl-4-thiophen-2-yl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2(7),9,11-tetraen-6-one
CID 706530
4-pyridin-4-yl-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-6-one
CID 135455823
4-[4-methoxy-3-(2,2,2-trifluoroethoxymethyl)phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 4766350
3-amino-N-(5-methyl-2-pyridinyl)-4-thiophen-2-yl-6-(trifluoromethyl)thieno[2,3-b]pyridine-2-carboxamide
CID 1247368
3-thiophen-2-yl-5-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 82274071
4-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-13-methyl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one
CID 17021096
4-methyl-7-thiophen-2-yl-5-(trifluoromethyl)-1H-1,8-naphthyridin-2-one
CID 8006551
(7S)-12-methyl-14-(trifluoromethyl)-17-thia-3,9,15-triazatetracyclo[8.7.0.03,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-2,8-dione
CID 26433456
6-hydroxy-11,13-dithiophen-2-yl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54682086
6-hydroxy-11-thiophen-2-yl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 54679258
5-tert-butyl-3-thiophen-2-yl-2-(trifluoromethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 66974913

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The IUPAC name of (4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one (CID 28922497) is (4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one.
What is the SMILES notation for (4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The canonical SMILES for (4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is Cc1ccc([C@@H]2NC(=O)c3sc4nc(C(F)(F)F)cc(-c5cccs5)c4c3N2)s1.
What is the InChIKey of (4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
The InChIKey is FZMPAMLBWRMYRI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H12F3N3OS3/c1-8-4-5-11(28-8)16-24-14-13-9(10-3-2-6-27-10)7-12(19(20,21)22)23-18(13)29-15(14)17(26)25-16/h2-7,16,24H,1H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one?
(4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one has a molecular weight of 451.52 g/mol, XLogP of 6.27, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5-methylthiophen-2-yl)-13-thiophen-2-yl-11-(trifluoromethyl)-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-6-one is sourced from PubChem (CID 28922497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).