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

C26H21ClN2O4S2 — CID 124825449

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

(1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-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 124825449) has the molecular formula C26H21ClN2O4S2 and a molecular weight of 525.05 g/mol. Its IUPAC name is (1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-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: (1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-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: 124825449
• Molecular Formula: C26H21ClN2O4S2
• Molecular Weight: 525.05 g/mol
• Exact Mass: 524.06
• IUPAC Name: (1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-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: COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@H]45)[C@H]23)cc1
• InChI: InChI=1S/C26H21ClN2O4S2/c1-33-14-8-2-11(3-9-14)17-18-15-10-16(21(18)34-23-22(17)35-26(32)28-23)20-19(15)24(30)29(25(20)31)13-6-4-12(27)5-7-13/h2-9,15-21H,10H2,1H3,(H,28,32)/t15-,16+,17+,18-,19+,20-,21-/m1/s1
• InChIKey: WXYLWLJAXWRNRI-RTKJTKBQSA-N
• XLogP: 4.78
• 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	525.05
LogP ≤ 5	4.78
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 (1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-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 (1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-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 124825449) is (1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-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 (1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-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 (1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-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 COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc(Cl)cc6)C(=O)[C@H]45)[C@H]23)cc1.

What is the InChIKey of (1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-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 WXYLWLJAXWRNRI-RTKJTKBQSA-N. The full InChI is InChI=1S/C26H21ClN2O4S2/c1-33-14-8-2-11(3-9-14)17-18-15-10-16(21(18)34-23-22(17)35-26(32)28-23)20-19(15)24(30)29(25(20)31)13-6-4-12(27)5-7-13/h2-9,15-21H,10H2,1H3,(H,28,32)/t15-,16+,17+,18-,19+,20-,21-/m1/s1.

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

(1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-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 525.05 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-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 124825449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).