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

C28H29F3N2O7S — CID 138677160

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

N-[2-[acetyl-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-prop-2-enoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide (PubChem CID 138677160) has the molecular formula C28H29F3N2O7S and a molecular weight of 594.61 g/mol. Its IUPAC name is N-[2-[acetyl-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-prop-2-enoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[2-[acetyl-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-prop-2-enoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide
• PubChem CID: 138677160
• Molecular Formula: C28H29F3N2O7S
• Molecular Weight: 594.61 g/mol
• Exact Mass: 594.16
• IUPAC Name: N-[2-[acetyl-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-prop-2-enoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide
• SMILES: C=CCOc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N(C(C)=O)C(=O)CNC(=O)C(F)(F)F)CC2
• InChI: InChI=1S/C28H29F3N2O7S/c1-6-11-40-21-12-16-7-9-19(33(15(2)34)23(36)14-32-27(37)28(29,30)31)18-13-20(35)22(41-5)10-8-17(18)24(16)26(39-4)25(21)38-3/h6,8,10,12-13,19H,1,7,9,11,14H2,2-5H3,(H,32,37)/t19-/m0/s1
• InChIKey: IQIZEWOIPACBCD-IBGZPJMESA-N
• XLogP: 4.06
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.61
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[acetyl-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-prop-2-enoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide (CID 138677160) is N-[2-[acetyl-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-prop-2-enoxy-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)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-prop-2-enoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[2-[acetyl-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-prop-2-enoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide is C=CCOc1cc2c(c(OC)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)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-prop-2-enoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide?

The InChIKey is IQIZEWOIPACBCD-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29F3N2O7S/c1-6-11-40-21-12-16-7-9-19(33(15(2)34)23(36)14-32-27(37)28(29,30)31)18-13-20(35)22(41-5)10-8-17(18)24(16)26(39-4)25(21)38-3/h6,8,10,12-13,19H,1,7,9,11,14H2,2-5H3,(H,32,37)/t19-/m0/s1.

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

N-[2-[acetyl-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-prop-2-enoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide has a molecular weight of 594.61 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[acetyl-[(7S)-1,2-dimethoxy-10-methylsulfanyl-9-oxo-3-prop-2-enoxy-6,7-dihydro-5H-benzo[a]heptalen-7-yl]amino]-2-oxoethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 138677160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).