(3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione

C20H20N2O2S — CID 11013605

IUPAC(3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione
SMILESC[C@H](c1ccccc1)N1C(=O)N(Cc2ccccc2)[C@@H]2C(=O)SC[C@@H]21
InChIInChI=1S/C20H20N2O2S/c1-14(16-10-6-3-7-11-16)22-17-13-25-19(23)18(17)21(20(22)24)12-15-8-4-2-5-9-15/h2-11,14,17-18H,12-13H2,1H3/t14-,17+,18+/m1/s1
InChIKeyNURXGLFUPWTIHX-JLSDUUJJSA-N
MW352.46 g/mol
LogP3.70
Rot. Bonds4

About (3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione

(3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione (PubChem CID 11013605) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is (3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione.

Molecular Properties

Compound Name(3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione
PubChem CID11013605
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name(3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione
SMILESC[C@H](c1ccccc1)N1C(=O)N(Cc2ccccc2)[C@@H]2C(=O)SC[C@@H]21
InChIInChI=1S/C20H20N2O2S/c1-14(16-10-6-3-7-11-16)22-17-13-25-19(23)18(17)21(20(22)24)12-15-8-4-2-5-9-15/h2-11,14,17-18H,12-13H2,1H3/t14-,17+,18+/m1/s1
InChIKeyNURXGLFUPWTIHX-JLSDUUJJSA-N
XLogP3.70
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione?
The IUPAC name of (3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione (CID 11013605) is (3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione.
What is the SMILES notation for (3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione?
The canonical SMILES for (3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione is C[C@H](c1ccccc1)N1C(=O)N(Cc2ccccc2)[C@@H]2C(=O)SC[C@@H]21.
What is the InChIKey of (3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione?
The InChIKey is NURXGLFUPWTIHX-JLSDUUJJSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-14(16-10-6-3-7-11-16)22-17-13-25-19(23)18(17)21(20(22)24)12-15-8-4-2-5-9-15/h2-11,14,17-18H,12-13H2,1H3/t14-,17+,18+/m1/s1.
What are the key properties of (3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione?
(3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione has a molecular weight of 352.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-benzyl-3-[(1R)-1-phenylethyl]-4,6a-dihydro-3aH-thieno[3,4-d]imidazole-2,6-dione is sourced from PubChem (CID 11013605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).