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

About 9-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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 18865759) has the molecular formula C27H24N2O5S3 and a molecular weight of 552.70 g/mol. Its IUPAC name is 9-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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	18865759
Molecular Formula	C27H24N2O5S3
Molecular Weight	552.70 g/mol
Exact Mass	552.08
IUPAC Name	9-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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	COc1cc(C2c3sc(=S)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc(OC)c1O
InChI	InChI=1S/C27H24N2O5S3/c1-33-15-8-11(9-16(34-2)21(15)30)17-18-13-10-14(22(18)36-24-23(17)37-27(35)28-24)20-19(13)25(31)29(26(20)32)12-6-4-3-5-7-12/h3-9,13-14,17-20,22,30H,10H2,1-2H3,(H,28,35)
InChIKey	ZNZDZOCGDDCGIE-UHFFFAOYSA-N
XLogP	5.21
TPSA	91.86 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	4
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.70
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 9-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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 18865759) is 9-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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 COc1cc(C2c3sc(=S)[nH]c3SC3C4CC(C5C(=O)N(c6ccccc6)C(=O)C45)C23)cc(OC)c1O.

What is the InChIKey of 9-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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 ZNZDZOCGDDCGIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S3/c1-33-15-8-11(9-16(34-2)21(15)30)17-18-13-10-14(22(18)36-24-23(17)37-27(35)28-24)20-19(13)25(31)29(26(20)32)12-6-4-3-5-7-12/h3-9,13-14,17-20,22,30H,10H2,1-2H3,(H,28,35).

What are the key properties of 9-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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 552.70 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-hydroxy-3,5-dimethoxyphenyl)-14-phenyl-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 18865759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).