N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide

C25H25F3N2O7S — CID 138677163

About N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide

N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 138677163) has the molecular formula C25H25F3N2O7S and a molecular weight of 554.54 g/mol. Its IUPAC name is N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 138677163
• Molecular Formula: C25H25F3N2O7S
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.13
• IUPAC Name: N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide
• SMILES: COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N(C(C)=O)C(=O)CNC(=O)C(F)(F)F)CC2
• InChI: InChI=1S/C25H25F3N2O7S/c1-12(31)30(20(34)11-29-24(35)25(26,27)28)16-7-5-13-9-18(33)22(36-2)23(37-3)21(13)14-6-8-19(38-4)17(32)10-15(14)16/h6,8-10,16,33H,5,7,11H2,1-4H3,(H,29,35)/t16-/m0/s1
• InChIKey: PQGYWMIZFRDBLV-INIZCTEOSA-N
• XLogP: 3.20
• TPSA: 122.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 138677163) is N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide is COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N(C(C)=O)C(=O)CNC(=O)C(F)(F)F)CC2.

What is the InChIKey of N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide?

The InChIKey is PQGYWMIZFRDBLV-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25F3N2O7S/c1-12(31)30(20(34)11-29-24(35)25(26,27)28)16-7-5-13-9-18(33)22(36-2)23(37-3)21(13)14-6-8-19(38-4)17(32)10-15(14)16/h6,8-10,16,33H,5,7,11H2,1-4H3,(H,29,35)/t16-/m0/s1.

What are the key properties of N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide?

N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 554.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[acetyl-[(7S)-3-hydroxy-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 138677163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).