(1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C26H19ClN2O3S — CID 124773542

About (1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (PubChem CID 124773542) has the molecular formula C26H19ClN2O3S and a molecular weight of 474.97 g/mol. Its IUPAC name is (1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

Molecular Properties

• Compound Name: (1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• PubChem CID: 124773542
• Molecular Formula: C26H19ClN2O3S
• Molecular Weight: 474.97 g/mol
• Exact Mass: 474.08
• IUPAC Name: (1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione
• SMILES: Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=CN1[C@H]2C(=O)c1cccs1
• InChI: InChI=1S/C26H19ClN2O3S/c1-14-8-9-16(27)13-18(14)29-25(31)20-21(26(29)32)23(24(30)19-7-4-12-33-19)28-11-10-15-5-2-3-6-17(15)22(20)28/h2-13,20-23H,1H3/t20-,21+,22+,23+/m0/s1
• InChIKey: IFFGIPWNYOMBLL-WBADGQHESA-N
• XLogP: 5.11
• TPSA: 57.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.97
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The IUPAC name of (1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 124773542) is (1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione.

What is the SMILES notation for (1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The canonical SMILES for (1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@H](C1=O)[C@H]1c3ccccc3C=CN1[C@H]2C(=O)c1cccs1.

What is the InChIKey of (1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

The InChIKey is IFFGIPWNYOMBLL-WBADGQHESA-N. The full InChI is InChI=1S/C26H19ClN2O3S/c1-14-8-9-16(27)13-18(14)29-25(31)20-21(26(29)32)23(24(30)19-7-4-12-33-19)28-11-10-15-5-2-3-6-17(15)22(20)28/h2-13,20-23H,1H3/t20-,21+,22+,23+/m0/s1.

What are the key properties of (1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione has a molecular weight of 474.97 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11R,12R,16S)-14-(5-chloro-2-methylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione is sourced from PubChem (CID 124773542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).