(1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione

C22H21N2O2S+ — CID 7082427

IUPAC(1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@H](/C=C/c1ccccc1)[NH+]1CSC[C@H]21
InChIInChI=1S/C22H20N2O2S/c25-21-19-17(12-11-15-7-3-1-4-8-15)23-14-27-13-18(23)20(19)22(26)24(21)16-9-5-2-6-10-16/h1-12,17-20H,13-14H2/p+1/b12-11+/t17-,18+,19+,20+/m0/s1
InChIKeyMBXWDSGZEQLRNI-AZXIPFKHSA-O
MW377.49 g/mol
LogP1.85
Rot. Bonds3

About (1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione

(1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione (PubChem CID 7082427) has the molecular formula C22H21N2O2S+ and a molecular weight of 377.49 g/mol. Its IUPAC name is (1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione.

Molecular Properties

Compound Name(1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione
PubChem CID7082427
Molecular FormulaC22H21N2O2S+
Molecular Weight377.49 g/mol
Exact Mass377.13
IUPAC Name(1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione
SMILESO=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@H](/C=C/c1ccccc1)[NH+]1CSC[C@H]21
InChIInChI=1S/C22H20N2O2S/c25-21-19-17(12-11-15-7-3-1-4-8-15)23-14-27-13-18(23)20(19)22(26)24(21)16-9-5-2-6-10-16/h1-12,17-20H,13-14H2/p+1/b12-11+/t17-,18+,19+,20+/m0/s1
InChIKeyMBXWDSGZEQLRNI-AZXIPFKHSA-O
XLogP1.85
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione?
The IUPAC name of (1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione (CID 7082427) is (1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione.
What is the SMILES notation for (1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione?
The canonical SMILES for (1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione is O=C1[C@H]2[C@H](C(=O)N1c1ccccc1)[C@H](/C=C/c1ccccc1)[NH+]1CSC[C@H]21.
What is the InChIKey of (1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione?
The InChIKey is MBXWDSGZEQLRNI-AZXIPFKHSA-O. The full InChI is InChI=1S/C22H20N2O2S/c25-21-19-17(12-11-15-7-3-1-4-8-15)23-14-27-13-18(23)20(19)22(26)24(21)16-9-5-2-6-10-16/h1-12,17-20H,13-14H2/p+1/b12-11+/t17-,18+,19+,20+/m0/s1.
What are the key properties of (1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione?
(1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione has a molecular weight of 377.49 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7S,8S)-10-phenyl-7-[(E)-2-phenylethenyl]-4-thia-10-aza-6-azoniatricyclo[6.3.0.02,6]undecane-9,11-dione is sourced from PubChem (CID 7082427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).