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

C25H19ClN2O4S2 — CID 124720309

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

(1R,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-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 124720309) has the molecular formula C25H19ClN2O4S2 and a molecular weight of 511.02 g/mol. Its IUPAC name is (1R,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-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,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-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: 124720309
• Molecular Formula: C25H19ClN2O4S2
• Molecular Weight: 511.02 g/mol
• Exact Mass: 510.05
• IUPAC Name: (1R,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-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=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccc(O)cc2)c2sc(=O)[nH]c2S[C@H]31
• InChI: InChI=1S/C25H19ClN2O4S2/c26-11-3-5-12(6-4-11)28-23(30)18-14-9-15(19(18)24(28)31)20-17(14)16(10-1-7-13(29)8-2-10)21-22(33-20)27-25(32)34-21/h1-8,14-20,29H,9H2,(H,27,32)/t14-,15-,16+,17-,18+,19-,20-/m1/s1
• InChIKey: KINQHVRENPCKPD-DXXZMKCOSA-N
• XLogP: 4.47
• TPSA: 90.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.02
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
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,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-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,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 124720309) is (1R,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-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,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-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,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-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=C1[C@@H]2[C@H]3C[C@@H]([C@@H]2C(=O)N1c1ccc(Cl)cc1)[C@@H]1[C@H](c2ccc(O)cc2)c2sc(=O)[nH]c2S[C@H]31.

What is the InChIKey of (1R,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-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 KINQHVRENPCKPD-DXXZMKCOSA-N. The full InChI is InChI=1S/C25H19ClN2O4S2/c26-11-3-5-12(6-4-11)28-23(30)18-14-9-15(19(18)24(28)31)20-17(14)16(10-1-7-13(29)8-2-10)21-22(33-20)27-25(32)34-21/h1-8,14-20,29H,9H2,(H,27,32)/t14-,15-,16+,17-,18+,19-,20-/m1/s1.

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

(1R,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-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 511.02 g/mol, XLogP of 4.47, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,9R,10R,11S,12S,16S)-14-(4-chlorophenyl)-9-(4-hydroxyphenyl)-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 124720309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).