(3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

C21H24N2O4S — CID 92655021

About (3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one

(3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 92655021) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 92655021
• Molecular Formula: C21H24N2O4S
• Molecular Weight: 400.50 g/mol
• Exact Mass: 400.15
• IUPAC Name: (3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: CCc1ccc(N2C(=O)N(Cc3cccc(OC)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1
• InChI: InChI=1S/C21H24N2O4S/c1-3-15-7-9-17(10-8-15)23-20-14-28(25,26)13-19(20)22(21(23)24)12-16-5-4-6-18(11-16)27-2/h4-11,19-20H,3,12-14H2,1-2H3/t19-,20-/m1/s1
• InChIKey: NVODEDMSMXSMQJ-WOJBJXKFSA-N
• XLogP: 2.87
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.50
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 92655021) is (3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

What is the SMILES notation for (3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The canonical SMILES for (3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is CCc1ccc(N2C(=O)N(Cc3cccc(OC)c3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1.

What is the InChIKey of (3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The InChIKey is NVODEDMSMXSMQJ-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-3-15-7-9-17(10-8-15)23-20-14-28(25,26)13-19(20)22(21(23)24)12-16-5-4-6-18(11-16)27-2/h4-11,19-20H,3,12-14H2,1-2H3/t19-,20-/m1/s1.

What are the key properties of (3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

(3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 400.50 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aS)-3-(4-ethylphenyl)-1-[(3-methoxyphenyl)methyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 92655021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).