(1R,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

C24H18BrN3O3S2 — CID 43849266

About (1R,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione

(1R,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-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 43849266) has the molecular formula C24H18BrN3O3S2 and a molecular weight of 540.46 g/mol. Its IUPAC name is (1R,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-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,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-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: 43849266
• Molecular Formula: C24H18BrN3O3S2
• Molecular Weight: 540.46 g/mol
• Exact Mass: 539.00
• IUPAC Name: (1R,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: O=C1C2C(C(=O)N1c1ccc(Br)cc1)[C@@H]1C[C@H]2C2Sc3[nH]c(=O)sc3C(c3cccnc3)C21
• InChI: InChI=1S/C24H18BrN3O3S2/c25-11-3-5-12(6-4-11)28-22(29)17-13-8-14(18(17)23(28)30)19-16(13)15(10-2-1-7-26-9-10)20-21(32-19)27-24(31)33-20/h1-7,9,13-19H,8H2,(H,27,31)/t13-,14-,15?,16?,17?,18?,19?/m1/s1
• InChIKey: RERUMLYSSOZOON-HNCIZDERSA-N
• XLogP: 4.27
• TPSA: 83.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	4.27
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,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-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,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43849266) is (1R,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-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,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-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,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is O=C1C2C(C(=O)N1c1ccc(Br)cc1)[C@@H]1C[C@H]2C2Sc3[nH]c(=O)sc3C(c3cccnc3)C21.

What is the InChIKey of (1R,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-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 RERUMLYSSOZOON-HNCIZDERSA-N. The full InChI is InChI=1S/C24H18BrN3O3S2/c25-11-3-5-12(6-4-11)28-22(29)17-13-8-14(18(17)23(28)30)19-16(13)15(10-2-1-7-26-9-10)20-21(32-19)27-24(31)33-20/h1-7,9,13-19H,8H2,(H,27,31)/t13-,14-,15?,16?,17?,18?,19?/m1/s1.

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

(1R,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-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 540.46 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-14-(4-bromophenyl)-9-pyridin-3-yl-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 43849266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).