(3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione

C19H21NO3S — CID 1207276

IUPAC(3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione
SMILESCC1(C)C(=O)C(C)(C)C12SC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C19H21NO3S/c1-17(2)16(23)18(3,4)19(17)13-12(10-24-19)14(21)20(15(13)22)11-8-6-5-7-9-11/h5-9,12-13H,10H2,1-4H3/t12-,13+/m1/s1
InChIKeySWONYBBOHSREGZ-OLZOCXBDSA-N
MW343.45 g/mol
LogP2.91
Rot. Bonds1

About (3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione

(3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione (PubChem CID 1207276) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione.

Molecular Properties

Compound Name(3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione
PubChem CID1207276
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione
SMILESCC1(C)C(=O)C(C)(C)C12SC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12
InChIInChI=1S/C19H21NO3S/c1-17(2)16(23)18(3,4)19(17)13-12(10-24-19)14(21)20(15(13)22)11-8-6-5-7-9-11/h5-9,12-13H,10H2,1-4H3/t12-,13+/m1/s1
InChIKeySWONYBBOHSREGZ-OLZOCXBDSA-N
XLogP2.91
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione?
The IUPAC name of (3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione (CID 1207276) is (3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione.
What is the SMILES notation for (3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione?
The canonical SMILES for (3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione is CC1(C)C(=O)C(C)(C)C12SC[C@H]1C(=O)N(c3ccccc3)C(=O)[C@H]12.
What is the InChIKey of (3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione?
The InChIKey is SWONYBBOHSREGZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-17(2)16(23)18(3,4)19(17)13-12(10-24-19)14(21)20(15(13)22)11-8-6-5-7-9-11/h5-9,12-13H,10H2,1-4H3/t12-,13+/m1/s1.
What are the key properties of (3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione?
(3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione has a molecular weight of 343.45 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2',2',4',4'-tetramethyl-5-phenylspiro[3a,6a-dihydro-1H-thieno[3,4-c]pyrrole-3,3'-cyclobutane]-1',4,6-trione is sourced from PubChem (CID 1207276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).