4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid

C30H24N2O5S — CID 129441597

About 4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid

4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid (PubChem CID 129441597) has the molecular formula C30H24N2O5S and a molecular weight of 524.60 g/mol. Its IUPAC name is 4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid
• PubChem CID: 129441597
• Molecular Formula: C30H24N2O5S
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.14
• IUPAC Name: 4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid
• SMILES: COc1ccc([C@H]2C3=C(N=c4sc(=Cc5ccc(C(=O)O)cc5)c(=O)n42)c2ccccc2CC3)cc1OC
• InChI: InChI=1S/C30H24N2O5S/c1-36-23-14-12-20(16-24(23)37-2)27-22-13-11-18-5-3-4-6-21(18)26(22)31-30-32(27)28(33)25(38-30)15-17-7-9-19(10-8-17)29(34)35/h3-10,12,14-16,27H,11,13H2,1-2H3,(H,34,35)/t27-/m0/s1
• InChIKey: ANAZOHIDWMHGHL-MHZLTWQESA-N
• XLogP: 4.03
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid?

The IUPAC name of 4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid (CID 129441597) is 4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid.

What is the SMILES notation for 4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid?

The canonical SMILES for 4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid is COc1ccc([C@H]2C3=C(N=c4sc(=Cc5ccc(C(=O)O)cc5)c(=O)n42)c2ccccc2CC3)cc1OC.

What is the InChIKey of 4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid?

The InChIKey is ANAZOHIDWMHGHL-MHZLTWQESA-N. The full InChI is InChI=1S/C30H24N2O5S/c1-36-23-14-12-20(16-24(23)37-2)27-22-13-11-18-5-3-4-6-21(18)26(22)31-30-32(27)28(33)25(38-30)15-17-7-9-19(10-8-17)29(34)35/h3-10,12,14-16,27H,11,13H2,1-2H3,(H,34,35)/t27-/m0/s1.

What are the key properties of 4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid?

4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid has a molecular weight of 524.60 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(11S)-11-(3,4-dimethoxyphenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]benzoic acid is sourced from PubChem (CID 129441597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).