(1S,11S,12R,16R)-14-(3,4-dimethylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

C27H22N2O3S — CID 41003756

About (1S,11S,12R,16R)-14-(3,4-dimethylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione

(1S,11S,12R,16R)-14-(3,4-dimethylphenyl)-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 41003756) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is (1S,11S,12R,16R)-14-(3,4-dimethylphenyl)-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,11S,12R,16R)-14-(3,4-dimethylphenyl)-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: 41003756
• Molecular Formula: C27H22N2O3S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.14
• IUPAC Name: (1S,11S,12R,16R)-14-(3,4-dimethylphenyl)-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(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2cccs2)cc1C
• InChI: InChI=1S/C27H22N2O3S/c1-15-9-10-18(14-16(15)2)29-26(31)21-22(27(29)32)24(25(30)20-8-5-13-33-20)28-12-11-17-6-3-4-7-19(17)23(21)28/h3-14,21-24H,1-2H3/t21-,22-,23-,24+/m1/s1
• InChIKey: YYQNJIUEUKXAON-YCAMKHIRSA-N
• XLogP: 4.76
• TPSA: 57.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	4.76
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,11S,12R,16R)-14-(3,4-dimethylphenyl)-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,11S,12R,16R)-14-(3,4-dimethylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione (CID 41003756) is (1S,11S,12R,16R)-14-(3,4-dimethylphenyl)-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,11S,12R,16R)-14-(3,4-dimethylphenyl)-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,11S,12R,16R)-14-(3,4-dimethylphenyl)-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(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C(=O)c2cccs2)cc1C.

What is the InChIKey of (1S,11S,12R,16R)-14-(3,4-dimethylphenyl)-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 YYQNJIUEUKXAON-YCAMKHIRSA-N. The full InChI is InChI=1S/C27H22N2O3S/c1-15-9-10-18(14-16(15)2)29-26(31)21-22(27(29)32)24(25(30)20-8-5-13-33-20)28-12-11-17-6-3-4-7-19(17)23(21)28/h3-14,21-24H,1-2H3/t21-,22-,23-,24+/m1/s1.

What are the key properties of (1S,11S,12R,16R)-14-(3,4-dimethylphenyl)-11-(thiophene-2-carbonyl)-10,14-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-2,4,6,8-tetraene-13,15-dione?

(1S,11S,12R,16R)-14-(3,4-dimethylphenyl)-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 454.55 g/mol, XLogP of 4.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,11S,12R,16R)-14-(3,4-dimethylphenyl)-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 41003756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).