[4-[(Z)-[(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]phenyl] 4-methoxybenzoate

C37H30N2O6S — CID 124597733

About [4-[(Z)-[(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]phenyl] 4-methoxybenzoate

[4-[(Z)-[(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]phenyl] 4-methoxybenzoate (PubChem CID 124597733) has the molecular formula C37H30N2O6S and a molecular weight of 630.72 g/mol. Its IUPAC name is [4-[(Z)-[(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]phenyl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [4-[(Z)-[(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]phenyl] 4-methoxybenzoate
• PubChem CID: 124597733
• Molecular Formula: C37H30N2O6S
• Molecular Weight: 630.72 g/mol
• Exact Mass: 630.18
• IUPAC Name: [4-[(Z)-[(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]phenyl] 4-methoxybenzoate
• SMILES: COc1ccc(C(=O)Oc2ccc(/C=c3\sc4n(c3=O)[C@@H](c3ccc(OC)c(OC)c3)C3=C(N=4)c4ccccc4CC3)cc2)cc1
• InChI: InChI=1S/C37H30N2O6S/c1-42-26-16-10-24(11-17-26)36(41)45-27-14-8-22(9-15-27)20-32-35(40)39-34(25-13-19-30(43-2)31(21-25)44-3)29-18-12-23-6-4-5-7-28(23)33(29)38-37(39)46-32/h4-11,13-17,19-21,34H,12,18H2,1-3H3/b32-20-/t34-/m0/s1
• InChIKey: MCTVEYHGLJEKIL-ZSXMQSLNSA-N
• XLogP: 5.56
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.72
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(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]phenyl] 4-methoxybenzoate?

The IUPAC name of [4-[(Z)-[(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]phenyl] 4-methoxybenzoate (CID 124597733) is [4-[(Z)-[(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]phenyl] 4-methoxybenzoate.

What is the SMILES notation for [4-[(Z)-[(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]phenyl] 4-methoxybenzoate?

The canonical SMILES for [4-[(Z)-[(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]phenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(/C=c3\sc4n(c3=O)[C@@H](c3ccc(OC)c(OC)c3)C3=C(N=4)c4ccccc4CC3)cc2)cc1.

What is the InChIKey of [4-[(Z)-[(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]phenyl] 4-methoxybenzoate?

The InChIKey is MCTVEYHGLJEKIL-ZSXMQSLNSA-N. The full InChI is InChI=1S/C37H30N2O6S/c1-42-26-16-10-24(11-17-26)36(41)45-27-14-8-22(9-15-27)20-32-35(40)39-34(25-13-19-30(43-2)31(21-25)44-3)29-18-12-23-6-4-5-7-28(23)33(29)38-37(39)46-32/h4-11,13-17,19-21,34H,12,18H2,1-3H3/b32-20-/t34-/m0/s1.

What are the key properties of [4-[(Z)-[(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]phenyl] 4-methoxybenzoate?

[4-[(Z)-[(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]phenyl] 4-methoxybenzoate has a molecular weight of 630.72 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[(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]phenyl] 4-methoxybenzoate is sourced from PubChem (CID 124597733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).