12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide

C24H19ClN4O2S2 — CID 22590030

IUPAC12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2sc3nc4n(c(=O)c3c2C)N=C(c2ccc(Cl)cc2)CS4)c1
InChIInChI=1S/C24H19ClN4O2S2/c1-12-8-13(2)10-17(9-12)26-21(30)20-14(3)19-22(33-20)27-24-29(23(19)31)28-18(11-32-24)15-4-6-16(25)7-5-15/h4-10H,11H2,1-3H3,(H,26,30)
InChIKeyVPGDKLIOEIJPQD-UHFFFAOYSA-N
MW495.03 g/mol
LogP5.65
Rot. Bonds3

About 12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide

12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide (PubChem CID 22590030) has the molecular formula C24H19ClN4O2S2 and a molecular weight of 495.03 g/mol. Its IUPAC name is 12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide.

Molecular Properties

Compound Name12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
PubChem CID22590030
Molecular FormulaC24H19ClN4O2S2
Molecular Weight495.03 g/mol
Exact Mass494.06
IUPAC Name12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide
SMILESCc1cc(C)cc(NC(=O)c2sc3nc4n(c(=O)c3c2C)N=C(c2ccc(Cl)cc2)CS4)c1
InChIInChI=1S/C24H19ClN4O2S2/c1-12-8-13(2)10-17(9-12)26-21(30)20-14(3)19-22(33-20)27-24-29(23(19)31)28-18(11-32-24)15-4-6-16(25)7-5-15/h4-10H,11H2,1-3H3,(H,26,30)
InChIKeyVPGDKLIOEIJPQD-UHFFFAOYSA-N
XLogP5.65
TPSA76.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.03
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide?
The IUPAC name of 12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide (CID 22590030) is 12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide.
What is the SMILES notation for 12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide?
The canonical SMILES for 12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide is Cc1cc(C)cc(NC(=O)c2sc3nc4n(c(=O)c3c2C)N=C(c2ccc(Cl)cc2)CS4)c1.
What is the InChIKey of 12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide?
The InChIKey is VPGDKLIOEIJPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O2S2/c1-12-8-13(2)10-17(9-12)26-21(30)20-14(3)19-22(33-20)27-24-29(23(19)31)28-18(11-32-24)15-4-6-16(25)7-5-15/h4-10H,11H2,1-3H3,(H,26,30).
What are the key properties of 12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide?
12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide has a molecular weight of 495.03 g/mol, XLogP of 5.65, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenyl)-N-(3,5-dimethylphenyl)-4-methyl-2-oxo-6,10-dithia-1,8,13-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,12-tetraene-5-carboxamide is sourced from PubChem (CID 22590030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).