ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H22N3O5S+ — CID 53290435

About ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 53290435) has the molecular formula C21H22N3O5S+ and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 53290435
• Molecular Formula: C21H22N3O5S+
• Molecular Weight: 428.49 g/mol
• Exact Mass: 428.13
• IUPAC Name: ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2c(=O)o[nH][n+]2C)sc2c1CCC(c1ccccc1)C2
• InChI: InChI=1S/C21H21N3O5S/c1-3-28-20(26)16-14-10-9-13(12-7-5-4-6-8-12)11-15(14)30-19(16)22-18(25)17-21(27)29-23-24(17)2/h4-8,13H,3,9-11H2,1-2H3,(H-,22,23,25,26,27)/p+1
• InChIKey: CTQWDYRJZDORTN-UHFFFAOYSA-O
• XLogP: 2.56
• TPSA: 105.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.49
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 53290435) is ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2c(=O)o[nH][n+]2C)sc2c1CCC(c1ccccc1)C2.

What is the InChIKey of ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is CTQWDYRJZDORTN-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H21N3O5S/c1-3-28-20(26)16-14-10-9-13(12-7-5-4-6-8-12)11-15(14)30-19(16)22-18(25)17-21(27)29-23-24(17)2/h4-8,13H,3,9-11H2,1-2H3,(H-,22,23,25,26,27)/p+1.

What are the key properties of ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(3-methyl-5-oxo-2H-oxadiazol-3-ium-4-carbonyl)amino]-6-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 53290435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).