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

C27H24N2O4S2 — CID 98151929

About (1R,2S,9R,10R,11R,12R,16S)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-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)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-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 98151929) has the molecular formula C27H24N2O4S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is (1R,2S,9R,10R,11R,12R,16S)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-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)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-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: 98151929
• Molecular Formula: C27H24N2O4S2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.12
• IUPAC Name: (1R,2S,9R,10R,11R,12R,16S)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-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(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccc(C)cc6)[C@@H]45)[C@H]3C2=O)cc1
• InChI: InChI=1S/C27H24N2O4S2/c1-12-3-5-13(6-4-12)18-19-16-11-17(22(19)34-24-23(18)35-27(32)28-24)21-20(16)25(30)29(26(21)31)14-7-9-15(33-2)10-8-14/h3-10,16-22H,11H2,1-2H3,(H,28,32)/t16-,17+,18-,19+,20+,21+,22-/m0/s1
• InChIKey: DHAIUYUMRNNURV-FEWKRZFKSA-N
• XLogP: 4.43
• TPSA: 79.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (1R,2S,9R,10R,11R,12R,16S)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-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)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 98151929) is (1R,2S,9R,10R,11R,12R,16S)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-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)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-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)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-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(N2C(=O)[C@@H]3[C@H]4C[C@@H]([C@@H]5Sc6[nH]c(=O)sc6[C@@H](c6ccc(C)cc6)[C@@H]45)[C@H]3C2=O)cc1.

What is the InChIKey of (1R,2S,9R,10R,11R,12R,16S)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-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 DHAIUYUMRNNURV-FEWKRZFKSA-N. The full InChI is InChI=1S/C27H24N2O4S2/c1-12-3-5-13(6-4-12)18-19-16-11-17(22(19)34-24-23(18)35-27(32)28-24)21-20(16)25(30)29(26(21)31)14-7-9-15(33-2)10-8-14/h3-10,16-22H,11H2,1-2H3,(H,28,32)/t16-,17+,18-,19+,20+,21+,22-/m0/s1.

What are the key properties of (1R,2S,9R,10R,11R,12R,16S)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-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)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-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 504.63 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,9R,10R,11R,12R,16S)-14-(4-methoxyphenyl)-9-(4-methylphenyl)-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 98151929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).