(1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

About (1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (PubChem CID 98151979) has the molecular formula C27H24N2O5S2 and a molecular weight of 520.63 g/mol. Its IUPAC name is (1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

Molecular Properties

Compound Name	(1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
PubChem CID	98151979
Molecular Formula	C27H24N2O5S2
Molecular Weight	520.63 g/mol
Exact Mass	520.11
IUPAC Name	(1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
SMILES	COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]45)[C@H]23)cc1OC
InChI	InChI=1S/C27H24N2O5S2/c1-33-16-9-8-12(10-17(16)34-2)18-19-14-11-15(22(19)35-24-23(18)36-27(32)28-24)21-20(14)25(30)29(26(21)31)13-6-4-3-5-7-13/h3-10,14-15,18-22H,11H2,1-2H3,(H,28,32)/t14-,15+,18-,19+,20+,21+,22-/m0/s1
InChIKey	LPZTXLUJQRVZSS-NDZSSZNTSA-N
XLogP	4.13
TPSA	88.70 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	4
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The IUPAC name of (1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 98151979) is (1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione.

What is the SMILES notation for (1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The canonical SMILES for (1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]45)[C@H]23)cc1OC.

What is the InChIKey of (1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

The InChIKey is LPZTXLUJQRVZSS-NDZSSZNTSA-N. The full InChI is InChI=1S/C27H24N2O5S2/c1-33-16-9-8-12(10-17(16)34-2)18-19-14-11-15(22(19)35-24-23(18)36-27(32)28-24)21-20(14)25(30)29(26(21)31)13-6-4-3-5-7-13/h3-10,14-15,18-22H,11H2,1-2H3,(H,28,32)/t14-,15+,18-,19+,20+,21+,22-/m0/s1.

What are the key properties of (1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione?

(1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione has a molecular weight of 520.63 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,9R,10R,11R,12R,16S)-9-(3,4-dimethoxyphenyl)-14-phenyl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is sourced from PubChem (CID 98151979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).