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

C18H17ClN2O4S — CID 1236070

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

(3aS,6aR)-3-(2-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (PubChem CID 1236070) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is (3aS,6aR)-3-(2-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

Molecular Properties

• Compound Name: (3aS,6aR)-3-(2-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• PubChem CID: 1236070
• Molecular Formula: C18H17ClN2O4S
• Molecular Weight: 392.86 g/mol
• Exact Mass: 392.06
• IUPAC Name: (3aS,6aR)-3-(2-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
• SMILES: COc1cccc(N2C(=O)N(c3ccccc3Cl)[C@@H]3CS(=O)(=O)C[C@@H]32)c1
• InChI: InChI=1S/C18H17ClN2O4S/c1-25-13-6-4-5-12(9-13)20-16-10-26(23,24)11-17(16)21(18(20)22)15-8-3-2-7-14(15)19/h2-9,16-17H,10-11H2,1H3/t16-,17+/m0/s1
• InChIKey: QDGMBDNHDQYNFO-DLBZAZTESA-N
• XLogP: 2.96
• TPSA: 66.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.86
LogP ≤ 5	2.96
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,6aR)-3-(2-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one?

The IUPAC name of (3aS,6aR)-3-(2-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one (CID 1236070) is (3aS,6aR)-3-(2-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one.

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

The canonical SMILES for (3aS,6aR)-3-(2-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is COc1cccc(N2C(=O)N(c3ccccc3Cl)[C@@H]3CS(=O)(=O)C[C@@H]32)c1.

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

The InChIKey is QDGMBDNHDQYNFO-DLBZAZTESA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-25-13-6-4-5-12(9-13)20-16-10-26(23,24)11-17(16)21(18(20)22)15-8-3-2-7-14(15)19/h2-9,16-17H,10-11H2,1H3/t16-,17+/m0/s1.

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

(3aS,6aR)-3-(2-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one has a molecular weight of 392.86 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,6aR)-3-(2-chlorophenyl)-1-(3-methoxyphenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one is sourced from PubChem (CID 1236070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).