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

C27H24N4O5S2 — CID 124832569

About (1S,2R,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-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,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-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 124832569) has the molecular formula C27H24N4O5S2 and a molecular weight of 548.65 g/mol. Its IUPAC name is (1S,2R,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-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,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-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: 124832569
• Molecular Formula: C27H24N4O5S2
• Molecular Weight: 548.65 g/mol
• Exact Mass: 548.12
• IUPAC Name: (1S,2R,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione
• SMILES: CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)[C@H]45)[C@@H]23)cc1
• InChI: InChI=1S/C27H24N4O5S2/c1-29(2)13-5-3-12(4-6-13)18-19-16-11-17(22(19)37-24-23(18)38-27(34)28-24)21-20(16)25(32)30(26(21)33)14-7-9-15(10-8-14)31(35)36/h3-10,16-22H,11H2,1-2H3,(H,28,34)/t16-,17+,18-,19+,20+,21-,22-/m1/s1
• InChIKey: YZYXUQGPUKSYBA-ALRBCSKVSA-N
• XLogP: 4.09
• TPSA: 116.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.65
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'thiaz_ene_E(8)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-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,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione (CID 124832569) is (1S,2R,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-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,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-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,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-3,7-dithia-5,14-diazapentacyclo[9.5.1.02,10.04,8.012,16]heptadec-4(8)-ene-6,13,15-trione is CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N(c6ccc([N+](=O)[O-])cc6)C(=O)[C@H]45)[C@@H]23)cc1.

What is the InChIKey of (1S,2R,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-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 YZYXUQGPUKSYBA-ALRBCSKVSA-N. The full InChI is InChI=1S/C27H24N4O5S2/c1-29(2)13-5-3-12(4-6-13)18-19-16-11-17(22(19)37-24-23(18)38-27(34)28-24)21-20(16)25(32)30(26(21)33)14-7-9-15(10-8-14)31(35)36/h3-10,16-22H,11H2,1-2H3,(H,28,34)/t16-,17+,18-,19+,20+,21-,22-/m1/s1.

What are the key properties of (1S,2R,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-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,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-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 548.65 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,9S,10S,11S,12S,16S)-9-[4-(dimethylamino)phenyl]-14-(4-nitrophenyl)-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 124832569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).