3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile

C20H21N3O4S3 — CID 139311208

IUPAC3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile
SMILESCC[C@H](c1ccc2c(c1)OCO2)N1C(=O)[C@]2(C)SC(=S)SC1(CCC#N)C(=O)N2C
InChIInChI=1S/C20H21N3O4S3/c1-4-13(12-6-7-14-15(10-12)27-11-26-14)23-16(24)19(2)22(3)17(25)20(23,8-5-9-21)30-18(28)29-19/h6-7,10,13H,4-5,8,11H2,1-3H3/t13-,19+,20?/m1/s1
InChIKeyUACLEXGYGMUBCV-LZXZIGIKSA-N
MW463.61 g/mol
LogP3.65
Rot. Bonds5

About 3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile

3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile (PubChem CID 139311208) has the molecular formula C20H21N3O4S3 and a molecular weight of 463.61 g/mol. Its IUPAC name is 3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile
PubChem CID139311208
Molecular FormulaC20H21N3O4S3
Molecular Weight463.61 g/mol
Exact Mass463.07
IUPAC Name3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile
SMILESCC[C@H](c1ccc2c(c1)OCO2)N1C(=O)[C@]2(C)SC(=S)SC1(CCC#N)C(=O)N2C
InChIInChI=1S/C20H21N3O4S3/c1-4-13(12-6-7-14-15(10-12)27-11-26-14)23-16(24)19(2)22(3)17(25)20(23,8-5-9-21)30-18(28)29-19/h6-7,10,13H,4-5,8,11H2,1-3H3/t13-,19+,20?/m1/s1
InChIKeyUACLEXGYGMUBCV-LZXZIGIKSA-N
XLogP3.65
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.61
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile?
The IUPAC name of 3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile (CID 139311208) is 3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile.
What is the SMILES notation for 3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile?
The canonical SMILES for 3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile is CC[C@H](c1ccc2c(c1)OCO2)N1C(=O)[C@]2(C)SC(=S)SC1(CCC#N)C(=O)N2C.
What is the InChIKey of 3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile?
The InChIKey is UACLEXGYGMUBCV-LZXZIGIKSA-N. The full InChI is InChI=1S/C20H21N3O4S3/c1-4-13(12-6-7-14-15(10-12)27-11-26-14)23-16(24)19(2)22(3)17(25)20(23,8-5-9-21)30-18(28)29-19/h6-7,10,13H,4-5,8,11H2,1-3H3/t13-,19+,20?/m1/s1.
What are the key properties of 3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile?
3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile has a molecular weight of 463.61 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5S)-8-[(1R)-1-(1,3-benzodioxol-5-yl)propyl]-5,6-dimethyl-7,9-dioxo-3-sulfanylidene-2,4-dithia-6,8-diazabicyclo[3.2.2]nonan-1-yl]propanenitrile is sourced from PubChem (CID 139311208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).