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

C26H21BrN2O5S2 — CID 43849261

About (1R,11S)-14-(4-bromophenyl)-9-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-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 43849261) has the molecular formula C26H21BrN2O5S2 and a molecular weight of 585.50 g/mol. Its IUPAC name is (1R,11S)-14-(4-bromophenyl)-9-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-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: 43849261
• Molecular Formula: C26H21BrN2O5S2
• Molecular Weight: 585.50 g/mol
• Exact Mass: 584.01
• IUPAC Name: (1R,11S)-14-(4-bromophenyl)-9-(4-hydroxy-3-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: COc1cc(C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1O
• InChI: InChI=1S/C26H21BrN2O5S2/c1-34-16-8-10(2-7-15(16)30)17-18-13-9-14(21(18)35-23-22(17)36-26(33)28-23)20-19(13)24(31)29(25(20)32)12-5-3-11(27)4-6-12/h2-8,13-14,17-21,30H,9H2,1H3,(H,28,33)/t13-,14-,17?,18?,19?,20?,21?/m1/s1
• InChIKey: MSRJJWZYMKVMSM-YXGNCPRJSA-N
• XLogP: 4.59
• TPSA: 99.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.50
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of (1R,11S)-14-(4-bromophenyl)-9-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 43849261) is (1R,11S)-14-(4-bromophenyl)-9-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is COc1cc(C2c3sc(=O)[nH]c3SC3C2[C@H]2C[C@@H]3C3C(=O)N(c4ccc(Br)cc4)C(=O)C32)ccc1O.

What is the InChIKey of (1R,11S)-14-(4-bromophenyl)-9-(4-hydroxy-3-methoxyphenyl)-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 MSRJJWZYMKVMSM-YXGNCPRJSA-N. The full InChI is InChI=1S/C26H21BrN2O5S2/c1-34-16-8-10(2-7-15(16)30)17-18-13-9-14(21(18)35-23-22(17)36-26(33)28-23)20-19(13)24(31)29(25(20)32)12-5-3-11(27)4-6-12/h2-8,13-14,17-21,30H,9H2,1H3,(H,28,33)/t13-,14-,17?,18?,19?,20?,21?/m1/s1.

What are the key properties of (1R,11S)-14-(4-bromophenyl)-9-(4-hydroxy-3-methoxyphenyl)-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-(4-hydroxy-3-methoxyphenyl)-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 585.50 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,11S)-14-(4-bromophenyl)-9-(4-hydroxy-3-methoxyphenyl)-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 43849261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).