(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid

C22H23Br2NO5S — CID 23778743

About (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid

(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid (PubChem CID 23778743) has the molecular formula C22H23Br2NO5S and a molecular weight of 573.30 g/mol. Its IUPAC name is (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid.

Molecular Properties

• Compound Name: (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
• PubChem CID: 23778743
• Molecular Formula: C22H23Br2NO5S
• Molecular Weight: 573.30 g/mol
• Exact Mass: 570.97
• IUPAC Name: (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid
• SMILES: CSc1ccc(NC(=O)O[C@H](c2cc(Br)cc(Br)c2O)[C@@H](C)CC/C=C/C(=O)O)cc1
• InChI: InChI=1S/C22H23Br2NO5S/c1-13(5-3-4-6-19(26)27)21(17-11-14(23)12-18(24)20(17)28)30-22(29)25-15-7-9-16(31-2)10-8-15/h4,6-13,21,28H,3,5H2,1-2H3,(H,25,29)(H,26,27)/b6-4+/t13-,21-/m0/s1
• InChIKey: NQNRPRICIQLZNW-LALWHOCMSA-N
• XLogP: 6.99
• TPSA: 95.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.30
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid?

The IUPAC name of (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid (CID 23778743) is (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid.

What is the SMILES notation for (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid?

The canonical SMILES for (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid is CSc1ccc(NC(=O)O[C@H](c2cc(Br)cc(Br)c2O)[C@@H](C)CC/C=C/C(=O)O)cc1.

What is the InChIKey of (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid?

The InChIKey is NQNRPRICIQLZNW-LALWHOCMSA-N. The full InChI is InChI=1S/C22H23Br2NO5S/c1-13(5-3-4-6-19(26)27)21(17-11-14(23)12-18(24)20(17)28)30-22(29)25-15-7-9-16(31-2)10-8-15/h4,6-13,21,28H,3,5H2,1-2H3,(H,25,29)(H,26,27)/b6-4+/t13-,21-/m0/s1.

What are the key properties of (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid?

(E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid has a molecular weight of 573.30 g/mol, XLogP of 6.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E,6S,7S)-7-(3,5-dibromo-2-hydroxyphenyl)-6-methyl-7-[(4-methylsulfanylphenyl)carbamoyloxy]hept-2-enoic acid is sourced from PubChem (CID 23778743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).