(2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide

C18H25N3O3S2 — CID 11909641

About (2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide

(2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide (PubChem CID 11909641) has the molecular formula C18H25N3O3S2 and a molecular weight of 395.55 g/mol. Its IUPAC name is (2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
• PubChem CID: 11909641
• Molecular Formula: C18H25N3O3S2
• Molecular Weight: 395.55 g/mol
• Exact Mass: 395.13
• IUPAC Name: (2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
• SMILES: CC[C@@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C18H25N3O3S2/c1-5-12(2)17(22)19-18-21(14-8-6-13(7-9-14)20(3)4)15-10-26(23,24)11-16(15)25-18/h6-9,12,15-16H,5,10-11H2,1-4H3/b19-18-/t12-,15-,16+/m1/s1
• InChIKey: PGUYIOUTQNSYBR-LNTIOHFZSA-N
• XLogP: 2.40
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.55
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide?

The IUPAC name of (2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide (CID 11909641) is (2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide.

What is the SMILES notation for (2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide?

The canonical SMILES for (2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide is CC[C@@H](C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1.

What is the InChIKey of (2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide?

The InChIKey is PGUYIOUTQNSYBR-LNTIOHFZSA-N. The full InChI is InChI=1S/C18H25N3O3S2/c1-5-12(2)17(22)19-18-21(14-8-6-13(7-9-14)20(3)4)15-10-26(23,24)11-16(15)25-18/h6-9,12,15-16H,5,10-11H2,1-4H3/b19-18-/t12-,15-,16+/m1/s1.

What are the key properties of (2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide?

(2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide has a molecular weight of 395.55 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(3aR,6aR)-3-[4-(dimethylamino)phenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide is sourced from PubChem (CID 11909641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).