3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide

C17H21N3O3S — CID 9153123

About 3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide

3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide (PubChem CID 9153123) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: 3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
• PubChem CID: 9153123
• Molecular Formula: C17H21N3O3S
• Molecular Weight: 347.44 g/mol
• Exact Mass: 347.13
• IUPAC Name: 3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide
• SMILES: CCc1noc(C)c1C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2
• InChI: InChI=1S/C17H21N3O3S/c1-4-12-15(10(3)23-20-12)17(22)19-18-16(21)14-8-11-7-9(2)5-6-13(11)24-14/h8-9H,4-7H2,1-3H3,(H,18,21)(H,19,22)/t9-/m1/s1
• InChIKey: HEZLWLPNZMRKDW-SECBINFHSA-N
• XLogP: 2.81
• TPSA: 84.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	347.44
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide?

The IUPAC name of 3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide (CID 9153123) is 3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide.

What is the SMILES notation for 3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide?

The canonical SMILES for 3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide is CCc1noc(C)c1C(=O)NNC(=O)c1cc2c(s1)CC[C@@H](C)C2.

What is the InChIKey of 3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide?

The InChIKey is HEZLWLPNZMRKDW-SECBINFHSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-4-12-15(10(3)23-20-12)17(22)19-18-16(21)14-8-11-7-9(2)5-6-13(11)24-14/h8-9H,4-7H2,1-3H3,(H,18,21)(H,19,22)/t9-/m1/s1.

What are the key properties of 3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide?

3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide has a molecular weight of 347.44 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-methyl-N'-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl]-1,2-oxazole-4-carbohydrazide is sourced from PubChem (CID 9153123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).