2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide

C31H35N3O6S — CID 75492106

About 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 75492106) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide
• PubChem CID: 75492106
• Molecular Formula: C31H35N3O6S
• Molecular Weight: 577.70 g/mol
• Exact Mass: 577.22
• IUPAC Name: 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide
• SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCSc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2
• InChI: InChI=1S/C31H35N3O6S/c1-19(35)34-24-12-10-20-16-27(38-2)30(39-3)31(40-4)29(20)22-11-13-25(26(36)17-23(22)24)33-18-28(37)32-14-15-41-21-8-6-5-7-9-21/h5-9,11,13,16-17,24H,10,12,14-15,18H2,1-4H3,(H,32,37)(H,33,36)(H,34,35)/t24-/m0/s1
• InChIKey: RPORCOIZZBEDTI-DEOSSOPVSA-N
• XLogP: 4.18
• TPSA: 114.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.70
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide?

The IUPAC name of 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide (CID 75492106) is 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide.

What is the SMILES notation for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide?

The canonical SMILES for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide is COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCSc3ccccc3)c(=O)cc1[C@@H](NC(C)=O)CC2.

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

The InChIKey is RPORCOIZZBEDTI-DEOSSOPVSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-19(35)34-24-12-10-20-16-27(38-2)30(39-3)31(40-4)29(20)22-11-13-25(26(36)17-23(22)24)33-18-28(37)32-14-15-41-21-8-6-5-7-9-21/h5-9,11,13,16-17,24H,10,12,14-15,18H2,1-4H3,(H,32,37)(H,33,36)(H,34,35)/t24-/m0/s1.

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

2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 577.70 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 75492106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).