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

C27H25N3O9S — CID 10745587

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

3,5-dinitro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide (PubChem CID 10745587) has the molecular formula C27H25N3O9S and a molecular weight of 567.58 g/mol. Its IUPAC name is 3,5-dinitro-N-[(7S)-1,2,3-trimethoxy-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-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
• PubChem CID: 10745587
• Molecular Formula: C27H25N3O9S
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.13
• IUPAC Name: 3,5-dinitro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CC2
• InChI: InChI=1S/C27H25N3O9S/c1-37-22-11-14-5-7-20(28-27(32)15-9-16(29(33)34)12-17(10-15)30(35)36)19-13-21(31)23(40-4)8-6-18(19)24(14)26(39-3)25(22)38-2/h6,8-13,20H,5,7H2,1-4H3,(H,28,32)/t20-/m0/s1
• InChIKey: GQKFEWTUOZTEHK-FQEVSTJZSA-N
• XLogP: 4.70
• TPSA: 160.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-trimethoxy-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-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide (CID 10745587) is 3,5-dinitro-N-[(7S)-1,2,3-trimethoxy-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-trimethoxy-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-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide is COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CC2.

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

The InChIKey is GQKFEWTUOZTEHK-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H25N3O9S/c1-37-22-11-14-5-7-20(28-27(32)15-9-16(29(33)34)12-17(10-15)30(35)36)19-13-21(31)23(40-4)8-6-18(19)24(14)26(39-3)25(22)38-2/h6,8-13,20H,5,7H2,1-4H3,(H,28,32)/t20-/m0/s1.

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

3,5-dinitro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide has a molecular weight of 567.58 g/mol, XLogP of 4.70, 8 rotatable bonds, 1 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-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide is sourced from PubChem (CID 10745587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).