N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide

C25H31N3O4S2 — CID 39741888

About N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide

N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide (PubChem CID 39741888) has the molecular formula C25H31N3O4S2 and a molecular weight of 501.67 g/mol. Its IUPAC name is N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 39741888
• Molecular Formula: C25H31N3O4S2
• Molecular Weight: 501.67 g/mol
• Exact Mass: 501.18
• IUPAC Name: N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide
• SMILES: CCN(CC)c1ccc(N2/C(=N/C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1
• InChI: InChI=1S/C25H31N3O4S2/c1-5-27(6-2)19-9-12-21(17(3)13-19)28-22-15-34(30,31)16-23(22)33-25(28)26-24(29)14-18-7-10-20(32-4)11-8-18/h7-13,22-23H,5-6,14-16H2,1-4H3/b26-25-/t22-,23-/m1/s1
• InChIKey: DAZNAAGYPNKDRS-XXZKKCIUSA-N
• XLogP: 3.69
• TPSA: 79.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.67
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide (CID 39741888) is N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide is CCN(CC)c1ccc(N2/C(=N/C(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1.

What is the InChIKey of N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide?

The InChIKey is DAZNAAGYPNKDRS-XXZKKCIUSA-N. The full InChI is InChI=1S/C25H31N3O4S2/c1-5-27(6-2)19-9-12-21(17(3)13-19)28-22-15-34(30,31)16-23(22)33-25(28)26-24(29)14-18-7-10-20(32-4)11-8-18/h7-13,22-23H,5-6,14-16H2,1-4H3/b26-25-/t22-,23-/m1/s1.

What are the key properties of N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide?

N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide has a molecular weight of 501.67 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3aR,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 39741888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).