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

C28H29NO5S2 — CID 58938174

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

3-(sulfanylmethyl)-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide (PubChem CID 58938174) has the molecular formula C28H29NO5S2 and a molecular weight of 523.68 g/mol. Its IUPAC name is 3-(sulfanylmethyl)-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-(sulfanylmethyl)-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
• PubChem CID: 58938174
• Molecular Formula: C28H29NO5S2
• Molecular Weight: 523.68 g/mol
• Exact Mass: 523.15
• IUPAC Name: 3-(sulfanylmethyl)-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)c1cccc(CS)c1)CC2
• InChI: InChI=1S/C28H29NO5S2/c1-32-23-13-17-8-10-21(29-28(31)18-7-5-6-16(12-18)15-35)20-14-22(30)24(36-4)11-9-19(20)25(17)27(34-3)26(23)33-2/h5-7,9,11-14,21,35H,8,10,15H2,1-4H3,(H,29,31)/t21-/m0/s1
• InChIKey: GUZPPWZQCHCRSJ-NRFANRHFSA-N
• XLogP: 5.31
• TPSA: 73.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.68
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(sulfanylmethyl)-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-(sulfanylmethyl)-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide (CID 58938174) is 3-(sulfanylmethyl)-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-(sulfanylmethyl)-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-(sulfanylmethyl)-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)c1cccc(CS)c1)CC2.

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

The InChIKey is GUZPPWZQCHCRSJ-NRFANRHFSA-N. The full InChI is InChI=1S/C28H29NO5S2/c1-32-23-13-17-8-10-21(29-28(31)18-7-5-6-16(12-18)15-35)20-14-22(30)24(36-4)11-9-19(20)25(17)27(34-3)26(23)33-2/h5-7,9,11-14,21,35H,8,10,15H2,1-4H3,(H,29,31)/t21-/m0/s1.

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

3-(sulfanylmethyl)-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 523.68 g/mol, XLogP of 5.31, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(sulfanylmethyl)-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 58938174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).