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

C26H21ClN2O3S2 — CID 35581476

About (1R,2S,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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 35581476) has the molecular formula C26H21ClN2O3S2 and a molecular weight of 509.05 g/mol. Its IUPAC name is (1R,2S,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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: 35581476
• Molecular Formula: C26H21ClN2O3S2
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.07
• IUPAC Name: (1R,2S,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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: Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@@H]([C@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@H]34)[C@@H]12
• InChI: InChI=1S/C26H21ClN2O3S2/c1-11-4-2-3-5-14(11)17-18-15-10-16(21(18)33-23-22(17)34-26(32)28-23)20-19(15)24(30)29(25(20)31)13-8-6-12(27)7-9-13/h2-9,15-21H,10H2,1H3,(H,28,32)/t15-,16-,17-,18+,19-,20-,21+/m1/s1
• InChIKey: UNWPMXFHGXEETN-RYQGLZBHSA-N
• XLogP: 5.08
• TPSA: 70.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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 35581476) is (1R,2S,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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 Cc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@@H]([C@H]4C(=O)N(c5ccc(Cl)cc5)C(=O)[C@H]34)[C@@H]12.

What is the InChIKey of (1R,2S,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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 UNWPMXFHGXEETN-RYQGLZBHSA-N. The full InChI is InChI=1S/C26H21ClN2O3S2/c1-11-4-2-3-5-14(11)17-18-15-10-16(21(18)33-23-22(17)34-26(32)28-23)20-19(15)24(30)29(25(20)31)13-8-6-12(27)7-9-13/h2-9,15-21H,10H2,1H3,(H,28,32)/t15-,16-,17-,18+,19-,20-,21+/m1/s1.

What are the key properties of (1R,2S,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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 509.05 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,9S,10S,11S,12R,16S)-14-(4-chlorophenyl)-9-(2-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 35581476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).