[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

About [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (PubChem CID 99128991) has the molecular formula C21H20N2O4S2 and a molecular weight of 428.54 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

Molecular Properties

Compound Name	[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
PubChem CID	99128991
Molecular Formula	C21H20N2O4S2
Molecular Weight	428.54 g/mol
Exact Mass	428.09
IUPAC Name	[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate
SMILES	O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc2c(c1)OCO2
InChI	InChI=1S/C21H20N2O4S2/c24-17(14-4-5-18-19(7-14)27-12-26-18)11-29-21(28)22-8-13-6-15(10-22)16-2-1-3-20(25)23(16)9-13/h1-5,7,13,15H,6,8-12H2/t13-,15-/m0/s1
InChIKey	OQOOMCLYNQYSQQ-ZFWWWQNUSA-N
XLogP	2.90
TPSA	60.77 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	3
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The IUPAC name of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate (CID 99128991) is [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate.

What is the SMILES notation for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The canonical SMILES for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is O=C(CSC(=S)N1C[C@@H]2C[C@@H](C1)c1cccc(=O)n1C2)c1ccc2c(c1)OCO2.

What is the InChIKey of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

The InChIKey is OQOOMCLYNQYSQQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H20N2O4S2/c24-17(14-4-5-18-19(7-14)27-12-26-18)11-29-21(28)22-8-13-6-15(10-22)16-2-1-3-20(25)23(16)9-13/h1-5,7,13,15H,6,8-12H2/t13-,15-/m0/s1.

What are the key properties of [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate?

[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate has a molecular weight of 428.54 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(1,3-benzodioxol-5-yl)-2-oxoethyl] (1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbodithioate is sourced from PubChem (CID 99128991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).