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

C21H31N3O3S2 — CID 39741963

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

(2S)-N-[(3aS,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide (PubChem CID 39741963) has the molecular formula C21H31N3O3S2 and a molecular weight of 437.63 g/mol. Its IUPAC name is (2S)-N-[(3aS,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3aS,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide
• PubChem CID: 39741963
• Molecular Formula: C21H31N3O3S2
• Molecular Weight: 437.63 g/mol
• Exact Mass: 437.18
• IUPAC Name: (2S)-N-[(3aS,6aS)-3-[4-(diethylamino)-2-methylphenyl]-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(CC)CC)cc1C
• InChI: InChI=1S/C21H31N3O3S2/c1-6-14(4)20(25)22-21-24(18-12-29(26,27)13-19(18)28-21)17-10-9-16(11-15(17)5)23(7-2)8-3/h9-11,14,18-19H,6-8,12-13H2,1-5H3/b22-21-/t14-,18-,19+/m0/s1
• InChIKey: BOTQSSAUYJPBTM-ZQAWSGIMSA-N
• XLogP: 3.49
• TPSA: 70.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.63
LogP ≤ 5	3.49
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 (2S)-N-[(3aS,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide?

The IUPAC name of (2S)-N-[(3aS,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide (CID 39741963) is (2S)-N-[(3aS,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide.

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

The canonical SMILES for (2S)-N-[(3aS,6aS)-3-[4-(diethylamino)-2-methylphenyl]-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(CC)CC)cc1C.

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

The InChIKey is BOTQSSAUYJPBTM-ZQAWSGIMSA-N. The full InChI is InChI=1S/C21H31N3O3S2/c1-6-14(4)20(25)22-21-24(18-12-29(26,27)13-19(18)28-21)17-10-9-16(11-15(17)5)23(7-2)8-3/h9-11,14,18-19H,6-8,12-13H2,1-5H3/b22-21-/t14-,18-,19+/m0/s1.

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

(2S)-N-[(3aS,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide has a molecular weight of 437.63 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3aS,6aS)-3-[4-(diethylamino)-2-methylphenyl]-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-ylidene]-2-methylbutanamide is sourced from PubChem (CID 39741963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).