3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate

C23H21N2O7S2- — CID 4621911

About 3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate

3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate (PubChem CID 4621911) has the molecular formula C23H21N2O7S2- and a molecular weight of 501.56 g/mol. Its IUPAC name is 3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate.

Molecular Properties

• Compound Name: 3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate
• PubChem CID: 4621911
• Molecular Formula: C23H21N2O7S2-
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.08
• IUPAC Name: 3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCC(=O)[O-])C(=O)C45)C23)ccc1O
• InChI: InChI=1S/C23H22N2O7S2/c1-32-12-6-8(2-3-11(12)26)14-15-9-7-10(18(15)33-20-19(14)34-23(31)24-20)17-16(9)21(29)25(22(17)30)5-4-13(27)28/h2-3,6,9-10,14-18,26H,4-5,7H2,1H3,(H,24,31)(H,27,28)/p-1
• InChIKey: YAIVYBNOQIIQME-UHFFFAOYSA-M
• XLogP: 0.76
• TPSA: 139.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate?

The IUPAC name of 3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate (CID 4621911) is 3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate.

What is the SMILES notation for 3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate?

The canonical SMILES for 3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate is COc1cc(C2c3sc(=O)[nH]c3SC3C4CC(C5C(=O)N(CCC(=O)[O-])C(=O)C45)C23)ccc1O.

What is the InChIKey of 3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate?

The InChIKey is YAIVYBNOQIIQME-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N2O7S2/c1-32-12-6-8(2-3-11(12)26)14-15-9-7-10(18(15)33-20-19(14)34-23(31)24-20)17-16(9)21(29)25(22(17)30)5-4-13(27)28/h2-3,6,9-10,14-18,26H,4-5,7H2,1H3,(H,24,31)(H,27,28)/p-1.

What are the key properties of 3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate?

3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate has a molecular weight of 501.56 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(4-hydroxy-3-methoxyphenyl)-6,13,15-trioxo-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-en-14-yl]propanoate is sourced from PubChem (CID 4621911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).