2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione

C20H22N2O2S — CID 58048327

IUPAC2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione
SMILESO=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC12CCN(c1ccccc1)C2=O
InChIInChI=1S/C20H22N2O2S/c23-18-20(8-9-22(19(20)24)16-4-2-1-3-5-16)25-17(21-18)12-15-11-13-6-7-14(15)10-13/h1-5,13-15H,6-12H2/t13-,14+,15-,20?/m1/s1
InChIKeyOEOKNEGQIKFWAJ-CGSIOGKXSA-N
MW354.48 g/mol
LogP3.66
Rot. Bonds3

About 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione

2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione (PubChem CID 58048327) has the molecular formula C20H22N2O2S and a molecular weight of 354.48 g/mol. Its IUPAC name is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione.

Molecular Properties

Compound Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione
PubChem CID58048327
Molecular FormulaC20H22N2O2S
Molecular Weight354.48 g/mol
Exact Mass354.14
IUPAC Name2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione
SMILESO=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC12CCN(c1ccccc1)C2=O
InChIInChI=1S/C20H22N2O2S/c23-18-20(8-9-22(19(20)24)16-4-2-1-3-5-16)25-17(21-18)12-15-11-13-6-7-14(15)10-13/h1-5,13-15H,6-12H2/t13-,14+,15-,20?/m1/s1
InChIKeyOEOKNEGQIKFWAJ-CGSIOGKXSA-N
XLogP3.66
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione?
The IUPAC name of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione (CID 58048327) is 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione.
What is the SMILES notation for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione?
The canonical SMILES for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione is O=C1N=C(C[C@H]2C[C@@H]3CC[C@H]2C3)SC12CCN(c1ccccc1)C2=O.
What is the InChIKey of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione?
The InChIKey is OEOKNEGQIKFWAJ-CGSIOGKXSA-N. The full InChI is InChI=1S/C20H22N2O2S/c23-18-20(8-9-22(19(20)24)16-4-2-1-3-5-16)25-17(21-18)12-15-11-13-6-7-14(15)10-13/h1-5,13-15H,6-12H2/t13-,14+,15-,20?/m1/s1.
What are the key properties of 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione?
2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione has a molecular weight of 354.48 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,4R)-2-bicyclo[2.2.1]heptanyl]methyl]-7-phenyl-1-thia-3,7-diazaspiro[4.4]non-2-ene-4,6-dione is sourced from PubChem (CID 58048327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).