1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one

C30H31N5O3S — CID 58677956

About 1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one

1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one (PubChem CID 58677956) has the molecular formula C30H31N5O3S and a molecular weight of 541.68 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one
• PubChem CID: 58677956
• Molecular Formula: C30H31N5O3S
• Molecular Weight: 541.68 g/mol
• Exact Mass: 541.21
• IUPAC Name: 1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one
• SMILES: Cc1ccc(C(=O)CCc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)c(C)c1
• InChI: InChI=1S/C30H31N5O3S/c1-20-7-13-26(21(2)17-20)28(36)14-10-22-8-11-23(12-9-22)27-19-32-30-34-24-5-3-6-25(18-24)39(37,38)33-16-4-15-31-29(27)35-30/h3,5-9,11-13,17-19,33H,4,10,14-16H2,1-2H3,(H2,31,32,34,35)
• InChIKey: LENIPDQPFJRQPE-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 113.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.68
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one?

The IUPAC name of 1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one (CID 58677956) is 1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one.

What is the SMILES notation for 1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one?

The canonical SMILES for 1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one is Cc1ccc(C(=O)CCc2ccc(-c3cnc4nc3NCCCNS(=O)(=O)c3cccc(c3)N4)cc2)c(C)c1.

What is the InChIKey of 1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one?

The InChIKey is LENIPDQPFJRQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O3S/c1-20-7-13-26(21(2)17-20)28(36)14-10-22-8-11-23(12-9-22)27-19-32-30-34-24-5-3-6-25(18-24)39(37,38)33-16-4-15-31-29(27)35-30/h3,5-9,11-13,17-19,33H,4,10,14-16H2,1-2H3,(H2,31,32,34,35).

What are the key properties of 1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one?

1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one has a molecular weight of 541.68 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethylphenyl)-3-[4-(13,13-dioxo-13λ6-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]propan-1-one is sourced from PubChem (CID 58677956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).