5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one

C21H16F3N3OS2 — CID 139322419

IUPAC5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one
SMILESCn1c2c(c(=O)n(C)c1=S)C(c1csc(C(F)(F)F)c1)C1=C(N2)c2ccccc2C1
InChIInChI=1S/C21H16F3N3OS2/c1-26-18-16(19(28)27(2)20(26)29)15(11-8-14(30-9-11)21(22,23)24)13-7-10-5-3-4-6-12(10)17(13)25-18/h3-6,8-9,15,25H,7H2,1-2H3
InChIKeyJYGKQOZAGHHOEI-UHFFFAOYSA-N
MW447.51 g/mol
LogP5.06
Rot. Bonds1

About 5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one

5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one (PubChem CID 139322419) has the molecular formula C21H16F3N3OS2 and a molecular weight of 447.51 g/mol. Its IUPAC name is 5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one.

Molecular Properties

Compound Name5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one
PubChem CID139322419
Molecular FormulaC21H16F3N3OS2
Molecular Weight447.51 g/mol
Exact Mass447.07
IUPAC Name5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one
SMILESCn1c2c(c(=O)n(C)c1=S)C(c1csc(C(F)(F)F)c1)C1=C(N2)c2ccccc2C1
InChIInChI=1S/C21H16F3N3OS2/c1-26-18-16(19(28)27(2)20(26)29)15(11-8-14(30-9-11)21(22,23)24)13-7-10-5-3-4-6-12(10)17(13)25-18/h3-6,8-9,15,25H,7H2,1-2H3
InChIKeyJYGKQOZAGHHOEI-UHFFFAOYSA-N
XLogP5.06
TPSA38.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-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 5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one?
The IUPAC name of 5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one (CID 139322419) is 5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one.
What is the SMILES notation for 5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one?
The canonical SMILES for 5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one is Cn1c2c(c(=O)n(C)c1=S)C(c1csc(C(F)(F)F)c1)C1=C(N2)c2ccccc2C1.
What is the InChIKey of 5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one?
The InChIKey is JYGKQOZAGHHOEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3OS2/c1-26-18-16(19(28)27(2)20(26)29)15(11-8-14(30-9-11)21(22,23)24)13-7-10-5-3-4-6-12(10)17(13)25-18/h3-6,8-9,15,25H,7H2,1-2H3.
What are the key properties of 5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one?
5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one has a molecular weight of 447.51 g/mol, XLogP of 5.06, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-6-sulfanylidene-2-[5-(trifluoromethyl)thiophen-3-yl]-5,7,9-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),3(8),11,13,15-pentaen-4-one is sourced from PubChem (CID 139322419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).