ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate

C18H20N4O3S3 — CID 98382987

About ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate

ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (PubChem CID 98382987) has the molecular formula C18H20N4O3S3 and a molecular weight of 436.58 g/mol. Its IUPAC name is ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.

Molecular Properties

• Compound Name: ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
• PubChem CID: 98382987
• Molecular Formula: C18H20N4O3S3
• Molecular Weight: 436.58 g/mol
• Exact Mass: 436.07
• IUPAC Name: ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate
• SMILES: CCOC(=O)[C@@H](C(=O)CSc1nnc(-c2cccs2)n1CC)c1nc(C)cs1
• InChI: InChI=1S/C18H20N4O3S3/c1-4-22-15(13-7-6-8-26-13)20-21-18(22)28-10-12(23)14(17(24)25-5-2)16-19-11(3)9-27-16/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1
• InChIKey: HSFSCBRMPLOWTC-AWEZNQCLSA-N
• XLogP: 3.80
• TPSA: 86.97 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.58
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?

The IUPAC name of ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate (CID 98382987) is ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate.

What is the SMILES notation for ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?

The canonical SMILES for ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is CCOC(=O)[C@@H](C(=O)CSc1nnc(-c2cccs2)n1CC)c1nc(C)cs1.

What is the InChIKey of ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?

The InChIKey is HSFSCBRMPLOWTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4O3S3/c1-4-22-15(13-7-6-8-26-13)20-21-18(22)28-10-12(23)14(17(24)25-5-2)16-19-11(3)9-27-16/h6-9,14H,4-5,10H2,1-3H3/t14-/m0/s1.

What are the key properties of ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate?

ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate has a molecular weight of 436.58 g/mol, XLogP of 3.80, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2R)-4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-(4-methyl-1,3-thiazol-2-yl)-3-oxobutanoate is sourced from PubChem (CID 98382987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).