(4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione

C23H18N2O2S2 — CID 23248766

IUPAC(4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione
SMILESO=C1[C@@H]2[C@@H](S/C(=N\c3ccccc3)C[C@H]2c2cccs2)C(=O)N1c1ccccc1
InChIInChI=1S/C23H18N2O2S2/c26-22-20-17(18-12-7-13-28-18)14-19(24-15-8-3-1-4-9-15)29-21(20)23(27)25(22)16-10-5-2-6-11-16/h1-13,17,20-21H,14H2/b24-19-/t17-,20-,21+/m0/s1
InChIKeyGBXKRLCJKDOAPC-WQAMBDEPSA-N
MW418.54 g/mol
LogP5.26
Rot. Bonds3

About (4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione

(4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione (PubChem CID 23248766) has the molecular formula C23H18N2O2S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is (4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione.

Molecular Properties

Compound Name(4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione
PubChem CID23248766
Molecular FormulaC23H18N2O2S2
Molecular Weight418.54 g/mol
Exact Mass418.08
IUPAC Name(4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione
SMILESO=C1[C@@H]2[C@@H](S/C(=N\c3ccccc3)C[C@H]2c2cccs2)C(=O)N1c1ccccc1
InChIInChI=1S/C23H18N2O2S2/c26-22-20-17(18-12-7-13-28-18)14-19(24-15-8-3-1-4-9-15)29-21(20)23(27)25(22)16-10-5-2-6-11-16/h1-13,17,20-21H,14H2/b24-19-/t17-,20-,21+/m0/s1
InChIKeyGBXKRLCJKDOAPC-WQAMBDEPSA-N
XLogP5.26
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione?
The IUPAC name of (4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione (CID 23248766) is (4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione.
What is the SMILES notation for (4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione?
The canonical SMILES for (4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione is O=C1[C@@H]2[C@@H](S/C(=N\c3ccccc3)C[C@H]2c2cccs2)C(=O)N1c1ccccc1.
What is the InChIKey of (4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione?
The InChIKey is GBXKRLCJKDOAPC-WQAMBDEPSA-N. The full InChI is InChI=1S/C23H18N2O2S2/c26-22-20-17(18-12-7-13-28-18)14-19(24-15-8-3-1-4-9-15)29-21(20)23(27)25(22)16-10-5-2-6-11-16/h1-13,17,20-21H,14H2/b24-19-/t17-,20-,21+/m0/s1.
What are the key properties of (4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione?
(4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione has a molecular weight of 418.54 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,7aR)-6-phenyl-2-phenylimino-4-thiophen-2-yl-3,4,4a,7a-tetrahydrothiopyrano[2,3-c]pyrrole-5,7-dione is sourced from PubChem (CID 23248766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).