methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate

C20H25BrN2O5S2 — CID 126565458

IUPACmethyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate
SMILESCCN(C)C(=O)[C@@]12C[C@](C)(C(=O)OC)[C@H](c3cc(Br)ccc3OC)N1C(=O)CSS2
InChIInChI=1S/C20H25BrN2O5S2/c1-6-22(3)17(25)20-11-19(2,18(26)28-5)16(23(20)15(24)10-29-30-20)13-9-12(21)7-8-14(13)27-4/h7-9,16H,6,10-11H2,1-5H3/t16-,19-,20-/m0/s1
InChIKeyUBSAWKPOSWLXAL-VDGAXYAQSA-N
MW517.47 g/mol
LogP3.48
Rot. Bonds5

About methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate

methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate (PubChem CID 126565458) has the molecular formula C20H25BrN2O5S2 and a molecular weight of 517.47 g/mol. Its IUPAC name is methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate
PubChem CID126565458
Molecular FormulaC20H25BrN2O5S2
Molecular Weight517.47 g/mol
Exact Mass516.04
IUPAC Namemethyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate
SMILESCCN(C)C(=O)[C@@]12C[C@](C)(C(=O)OC)[C@H](c3cc(Br)ccc3OC)N1C(=O)CSS2
InChIInChI=1S/C20H25BrN2O5S2/c1-6-22(3)17(25)20-11-19(2,18(26)28-5)16(23(20)15(24)10-29-30-20)13-9-12(21)7-8-14(13)27-4/h7-9,16H,6,10-11H2,1-5H3/t16-,19-,20-/m0/s1
InChIKeyUBSAWKPOSWLXAL-VDGAXYAQSA-N
XLogP3.48
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate?
The IUPAC name of methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate (CID 126565458) is methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate.
What is the SMILES notation for methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate?
The canonical SMILES for methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate is CCN(C)C(=O)[C@@]12C[C@](C)(C(=O)OC)[C@H](c3cc(Br)ccc3OC)N1C(=O)CSS2.
What is the InChIKey of methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate?
The InChIKey is UBSAWKPOSWLXAL-VDGAXYAQSA-N. The full InChI is InChI=1S/C20H25BrN2O5S2/c1-6-22(3)17(25)20-11-19(2,18(26)28-5)16(23(20)15(24)10-29-30-20)13-9-12(21)7-8-14(13)27-4/h7-9,16H,6,10-11H2,1-5H3/t16-,19-,20-/m0/s1.
What are the key properties of methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate?
methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate has a molecular weight of 517.47 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S,7S,8aS)-6-(5-bromo-2-methoxyphenyl)-8a-[ethyl(methyl)carbamoyl]-7-methyl-4-oxo-6,8-dihydropyrrolo[2,1-c][1,2,4]dithiazine-7-carboxylate is sourced from PubChem (CID 126565458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).