5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

C20H15F3N4O5S — CID 66506373

IUPAC5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1nn(C2CCS(=O)(=O)C2)c2ncc3c(c12)C(=O)N(c1cccc(OC(F)(F)F)c1)C3=O
InChIInChI=1S/C20H15F3N4O5S/c1-10-15-16-14(8-24-17(15)27(25-10)12-5-6-33(30,31)9-12)18(28)26(19(16)29)11-3-2-4-13(7-11)32-20(21,22)23/h2-4,7-8,12H,5-6,9H2,1H3
InChIKeyMRLNGAMYBLQMFH-UHFFFAOYSA-N
MW480.42 g/mol
LogP2.80
Rot. Bonds3

About 5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione

5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (PubChem CID 66506373) has the molecular formula C20H15F3N4O5S and a molecular weight of 480.42 g/mol. Its IUPAC name is 5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.

Molecular Properties

Compound Name5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
PubChem CID66506373
Molecular FormulaC20H15F3N4O5S
Molecular Weight480.42 g/mol
Exact Mass480.07
IUPAC Name5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
SMILESCc1nn(C2CCS(=O)(=O)C2)c2ncc3c(c12)C(=O)N(c1cccc(OC(F)(F)F)c1)C3=O
InChIInChI=1S/C20H15F3N4O5S/c1-10-15-16-14(8-24-17(15)27(25-10)12-5-6-33(30,31)9-12)18(28)26(19(16)29)11-3-2-4-13(7-11)32-20(21,22)23/h2-4,7-8,12H,5-6,9H2,1H3
InChIKeyMRLNGAMYBLQMFH-UHFFFAOYSA-N
XLogP2.80
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione with MolForge

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Related Compounds

5-(3-fluorophenyl)-3-methyl-11-[4-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66508036
3-(4-methoxyphenyl)-5-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507069
6-cyclopropyl-1-(1,1-dioxothiolan-3-yl)-3-methyl-N-[3-(trifluoromethoxy)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 46540347
5-(4-chlorophenyl)-11-(3-methoxyphenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507993
5-(2-fluorophenyl)-3-methyl-11-[3-(trifluoromethyl)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506242
3-(4-chlorophenyl)-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraene-10,12-dione
CID 66506895
7,18-bis[3-(trifluoromethoxy)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 59538412
11-(4-bromophenyl)-3-methyl-5-(3-methylphenyl)-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66507867
11-(3-chlorophenyl)-5-(2,4-difluorophenyl)-3-methyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 66506452
11-(4-methoxyphenyl)-3,5-dimethyl-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione
CID 46224729
methyl 1-[(3S)-1,1-dioxothiolan-3-yl]-6-(4-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 27378117
(3S)-3-(4-methoxy-3-methylpyrazolo[3,4-b]quinolin-1-yl)thiolane 1,1-dioxide
CID 124927900

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The IUPAC name of 5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione (CID 66506373) is 5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione.
What is the SMILES notation for 5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The canonical SMILES for 5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is Cc1nn(C2CCS(=O)(=O)C2)c2ncc3c(c12)C(=O)N(c1cccc(OC(F)(F)F)c1)C3=O.
What is the InChIKey of 5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
The InChIKey is MRLNGAMYBLQMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O5S/c1-10-15-16-14(8-24-17(15)27(25-10)12-5-6-33(30,31)9-12)18(28)26(19(16)29)11-3-2-4-13(7-11)32-20(21,22)23/h2-4,7-8,12H,5-6,9H2,1H3.
What are the key properties of 5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione?
5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione has a molecular weight of 480.42 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxothiolan-3-yl)-3-methyl-11-[3-(trifluoromethoxy)phenyl]-4,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8-tetraene-10,12-dione is sourced from PubChem (CID 66506373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).