S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate

C36H38N6O7S4 — CID 24801781

About S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate

S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate (PubChem CID 24801781) has the molecular formula C36H38N6O7S4 and a molecular weight of 795.00 g/mol. Its IUPAC name is S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate.

Molecular Properties

• Compound Name: S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate
• PubChem CID: 24801781
• Molecular Formula: C36H38N6O7S4
• Molecular Weight: 795.00 g/mol
• Exact Mass: 794.17
• IUPAC Name: S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate
• SMILES: CSC(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)c2cccs2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O
• InChI: InChI=1S/C36H38N6O7S4/c1-50-35(46)39-26-14-6-4-2-3-5-11-22-20-36(22,34(45)41-53(47,48)29-16-10-18-52-29)40-31(43)27-19-23(21-42(27)33(26)44)49-32-30(28-15-9-17-51-28)37-24-12-7-8-13-25(24)38-32/h5,7-13,15-18,22-23,26-27H,2-4,6,14,19-21H2,1H3,(H,39,46)(H,40,43)(H,41,45)/b11-5-/t22?,23-,26+,27+,36-/m1/s1
• InChIKey: KBYBOPNXLGELDI-HZNGAXHKSA-N
• XLogP: 5.11
• TPSA: 176.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	795.00
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate?

The IUPAC name of S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate (CID 24801781) is S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate.

What is the SMILES notation for S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate?

The canonical SMILES for S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate is CSC(=O)N[C@H]1CCCCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)c2cccs2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ccccc4nc3-c3cccs3)CN2C1=O.

What is the InChIKey of S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate?

The InChIKey is KBYBOPNXLGELDI-HZNGAXHKSA-N. The full InChI is InChI=1S/C36H38N6O7S4/c1-50-35(46)39-26-14-6-4-2-3-5-11-22-20-36(22,34(45)41-53(47,48)29-16-10-18-52-29)40-31(43)27-19-23(21-42(27)33(26)44)49-32-30(28-15-9-17-51-28)37-24-12-7-8-13-25(24)38-32/h5,7-13,15-18,22-23,26-27H,2-4,6,14,19-21H2,1H3,(H,39,46)(H,40,43)(H,41,45)/b11-5-/t22?,23-,26+,27+,36-/m1/s1.

What are the key properties of S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate?

S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate has a molecular weight of 795.00 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for S-methyl N-[(1S,4R,7Z,14S,18R)-2,15-dioxo-18-(3-thiophen-2-ylquinoxalin-2-yl)oxy-4-(thiophen-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamothioate is sourced from PubChem (CID 24801781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).