6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione

C17H20N2O5S — CID 167091252

IUPAC6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione
SMILESCC(C)C1(C)C=CC2=C(C=C1)C(=O)N(C1CCC(=O)NS1(=O)=O)C2=O
InChIInChI=1S/C17H20N2O5S/c1-10(2)17(3)8-6-11-12(7-9-17)16(22)19(15(11)21)14-5-4-13(20)18-25(14,23)24/h6-10,14H,4-5H2,1-3H3,(H,18,20)
InChIKeyDLFXUAMBVGLURX-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.01
Rot. Bonds2

About 6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione

6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione (PubChem CID 167091252) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione.

Molecular Properties

Compound Name6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione
PubChem CID167091252
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione
SMILESCC(C)C1(C)C=CC2=C(C=C1)C(=O)N(C1CCC(=O)NS1(=O)=O)C2=O
InChIInChI=1S/C17H20N2O5S/c1-10(2)17(3)8-6-11-12(7-9-17)16(22)19(15(11)21)14-5-4-13(20)18-25(14,23)24/h6-10,14H,4-5H2,1-3H3,(H,18,20)
InChIKeyDLFXUAMBVGLURX-UHFFFAOYSA-N
XLogP1.01
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione?
The IUPAC name of 6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione (CID 167091252) is 6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione.
What is the SMILES notation for 6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione?
The canonical SMILES for 6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione is CC(C)C1(C)C=CC2=C(C=C1)C(=O)N(C1CCC(=O)NS1(=O)=O)C2=O.
What is the InChIKey of 6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione?
The InChIKey is DLFXUAMBVGLURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-10(2)17(3)8-6-11-12(7-9-17)16(22)19(15(11)21)14-5-4-13(20)18-25(14,23)24/h6-10,14H,4-5H2,1-3H3,(H,18,20).
What are the key properties of 6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione?
6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione has a molecular weight of 364.42 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-propan-2-yl-2-(1,1,3-trioxothiazinan-6-yl)cyclohepta[c]pyrrole-1,3-dione is sourced from PubChem (CID 167091252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).