2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone

C29H29N5O4S — CID 58752024

About 2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone

2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone (PubChem CID 58752024) has the molecular formula C29H29N5O4S and a molecular weight of 543.65 g/mol. Its IUPAC name is 2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone.

Molecular Properties

• Compound Name: 2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone
• PubChem CID: 58752024
• Molecular Formula: C29H29N5O4S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.19
• IUPAC Name: 2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone
• SMILES: [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OC)cc2)Nc2cc(OCC(=O)c3ccccc3)cc1c2
• InChI: InChI=1S/C29H29N5O4S/c1-37-23-11-9-20(10-12-23)26-18-32-29-33-22-15-24(38-19-27(35)21-7-3-2-4-8-21)17-25(16-22)39(30,36)14-6-5-13-31-28(26)34-29/h2-4,7-12,15-18,30H,5-6,13-14,19H2,1H3,(H2,31,32,33,34)
• InChIKey: ROZAASTXYHKEDT-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 126.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone?

The IUPAC name of 2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone (CID 58752024) is 2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone.

What is the SMILES notation for 2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone?

The canonical SMILES for 2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone is [H]N=S1(=O)CCCCNc2nc(ncc2-c2ccc(OC)cc2)Nc2cc(OCC(=O)c3ccccc3)cc1c2.

What is the InChIKey of 2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone?

The InChIKey is ROZAASTXYHKEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4S/c1-37-23-11-9-20(10-12-23)26-18-32-29-33-22-15-24(38-19-27(35)21-7-3-2-4-8-21)17-25(16-22)39(30,36)14-6-5-13-31-28(26)34-29/h2-4,7-12,15-18,30H,5-6,13-14,19H2,1H3,(H2,31,32,33,34).

What are the key properties of 2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone?

2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone has a molecular weight of 543.65 g/mol, XLogP of 5.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[13-imino-6-(4-methoxyphenyl)-13-oxo-13λ6-thia-2,4,8,19-tetrazatricyclo[12.3.1.13,7]nonadeca-1(17),3,5,7(19),14(18),15-hexaen-16-yl]oxy]-1-phenylethanone is sourced from PubChem (CID 58752024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).