9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione

C27H24N2O4S3 — CID 18865793

About 9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione

9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione (PubChem CID 18865793) has the molecular formula C27H24N2O4S3 and a molecular weight of 536.70 g/mol. Its IUPAC name is 9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione.

Molecular Properties

• Compound Name: 9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione
• PubChem CID: 18865793
• Molecular Formula: C27H24N2O4S3
• Molecular Weight: 536.70 g/mol
• Exact Mass: 536.09
• IUPAC Name: 9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione
• SMILES: COc1ccc(C2c3sc(=S)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(C)cc6)C(=O)C45)C23)cc1O
• InChI: InChI=1S/C27H24N2O4S3/c1-11-3-6-13(7-4-11)29-25(31)20-14-10-15(21(20)26(29)32)22-19(14)18(23-24(35-22)28-27(34)36-23)12-5-8-17(33-2)16(30)9-12/h3-9,14-15,18-22,30H,10H2,1-2H3,(H,28,34)
• InChIKey: LRWLSZQLESREKD-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 82.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.70
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione (CID 18865793) is 9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione.

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

The canonical SMILES for 9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione is COc1ccc(C2c3sc(=S)[nH]c3SC3C4CC(C5C(=O)N(c6ccc(C)cc6)C(=O)C45)C23)cc1O.

What is the InChIKey of 9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione?

The InChIKey is LRWLSZQLESREKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4S3/c1-11-3-6-13(7-4-11)29-25(31)20-14-10-15(21(20)26(29)32)22-19(14)18(23-24(35-22)28-27(34)36-23)12-5-8-17(33-2)16(30)9-12/h3-9,14-15,18-22,30H,10H2,1-2H3,(H,28,34).

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

9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione has a molecular weight of 536.70 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-hydroxy-4-methoxyphenyl)-14-(4-methylphenyl)-6-sulfanylidene-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-13,15-dione is sourced from PubChem (CID 18865793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).