methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate

C19H19NO5S — CID 155931028

IUPACmethyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2C)[C@H]2[C@@H]1c1ccccc1OS2(=O)=O
InChIInChI=1S/C19H19NO5S/c1-11-7-3-4-8-12(11)16-18-15(17(20-16)19(21)24-2)13-9-5-6-10-14(13)25-26(18,22)23/h3-10,15-18,20H,1-2H3/t15-,16+,17+,18-/m1/s1
InChIKeyZIOXHEOLRMVAQD-VSZNYVQBSA-N
MW373.43 g/mol
LogP2.06
Rot. Bonds2

About methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate

methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate (PubChem CID 155931028) has the molecular formula C19H19NO5S and a molecular weight of 373.43 g/mol. Its IUPAC name is methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate
PubChem CID155931028
Molecular FormulaC19H19NO5S
Molecular Weight373.43 g/mol
Exact Mass373.10
IUPAC Namemethyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@H]1N[C@@H](c2ccccc2C)[C@H]2[C@@H]1c1ccccc1OS2(=O)=O
InChIInChI=1S/C19H19NO5S/c1-11-7-3-4-8-12(11)16-18-15(17(20-16)19(21)24-2)13-9-5-6-10-14(13)25-26(18,22)23/h3-10,15-18,20H,1-2H3/t15-,16+,17+,18-/m1/s1
InChIKeyZIOXHEOLRMVAQD-VSZNYVQBSA-N
XLogP2.06
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate?
The IUPAC name of methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate (CID 155931028) is methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate?
The canonical SMILES for methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate is COC(=O)[C@H]1N[C@@H](c2ccccc2C)[C@H]2[C@@H]1c1ccccc1OS2(=O)=O.
What is the InChIKey of methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate?
The InChIKey is ZIOXHEOLRMVAQD-VSZNYVQBSA-N. The full InChI is InChI=1S/C19H19NO5S/c1-11-7-3-4-8-12(11)16-18-15(17(20-16)19(21)24-2)13-9-5-6-10-14(13)25-26(18,22)23/h3-10,15-18,20H,1-2H3/t15-,16+,17+,18-/m1/s1.
What are the key properties of methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate?
methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3S,3aR,9bR)-3-(2-methylphenyl)-4,4-dioxo-2,3,3a,9b-tetrahydro-1H-[1,2]benzoxathiino[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 155931028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).