3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide

C24H19N3O9S — CID 10506270

About 3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide

3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide (PubChem CID 10506270) has the molecular formula C24H19N3O9S and a molecular weight of 525.50 g/mol. Its IUPAC name is 3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide.

Molecular Properties

• Compound Name: 3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
• PubChem CID: 10506270
• Molecular Formula: C24H19N3O9S
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.08
• IUPAC Name: 3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
• SMILES: CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CCc1cc(O)c(O)c(O)c1-2
• InChI: InChI=1S/C24H19N3O9S/c1-37-20-5-3-15-16(10-18(20)28)17(4-2-11-8-19(29)22(30)23(31)21(11)15)25-24(32)12-6-13(26(33)34)9-14(7-12)27(35)36/h3,5-10,17,29-31H,2,4H2,1H3,(H,25,32)/t17-/m0/s1
• InChIKey: VOGMCBJLCZNBPF-KRWDZBQOSA-N
• XLogP: 3.79
• TPSA: 193.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide?

The IUPAC name of 3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide (CID 10506270) is 3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide.

What is the SMILES notation for 3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide?

The canonical SMILES for 3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide is CSc1ccc2c(cc1=O)[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CCc1cc(O)c(O)c(O)c1-2.

What is the InChIKey of 3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide?

The InChIKey is VOGMCBJLCZNBPF-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H19N3O9S/c1-37-20-5-3-15-16(10-18(20)28)17(4-2-11-8-19(29)22(30)23(31)21(11)15)25-24(32)12-6-13(26(33)34)9-14(7-12)27(35)36/h3,5-10,17,29-31H,2,4H2,1H3,(H,25,32)/t17-/m0/s1.

What are the key properties of 3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide?

3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide has a molecular weight of 525.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dinitro-N-[(7S)-1,2,3-trihydroxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide is sourced from PubChem (CID 10506270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).