N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide

C28H28N4O4S — CID 92695936

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide (PubChem CID 92695936) has the molecular formula C28H28N4O4S and a molecular weight of 516.62 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide
• PubChem CID: 92695936
• Molecular Formula: C28H28N4O4S
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.18
• IUPAC Name: N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide
• SMILES: O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1
• InChI: InChI=1S/C28H28N4O4S/c33-26-7-3-4-23-20-12-18(15-32(23)26)14-31(16-20)28(37)30-21-10-8-19(9-11-21)27(34)29-13-22-17-35-24-5-1-2-6-25(24)36-22/h1-11,18,20,22H,12-17H2,(H,29,34)(H,30,37)/t18-,20+,22+/m1/s1
• InChIKey: SPPDXRMJEISHAZ-CBQOVEMMSA-N
• XLogP: 3.23
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide?

The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide (CID 92695936) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide.

What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide?

The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide is O=C(NC[C@H]1COc2ccccc2O1)c1ccc(NC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1.

What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide?

The InChIKey is SPPDXRMJEISHAZ-CBQOVEMMSA-N. The full InChI is InChI=1S/C28H28N4O4S/c33-26-7-3-4-23-20-12-18(15-32(23)26)14-31(16-20)28(37)30-21-10-8-19(9-11-21)27(34)29-13-22-17-35-24-5-1-2-6-25(24)36-22/h1-11,18,20,22H,12-17H2,(H,29,34)(H,30,37)/t18-,20+,22+/m1/s1.

What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide?

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide has a molecular weight of 516.62 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino]benzamide is sourced from PubChem (CID 92695936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).