ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H24N2O5S — CID 75769648

About ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 75769648) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 75769648
• Molecular Formula: C22H24N2O5S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.14
• IUPAC Name: ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CC2Oc3ccc(C)cc3NC2=O)sc2c1CCCC2
• InChI: InChI=1S/C22H24N2O5S/c1-3-28-22(27)19-13-6-4-5-7-17(13)30-21(19)24-18(25)11-16-20(26)23-14-10-12(2)8-9-15(14)29-16/h8-10,16H,3-7,11H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: JYMJVEAFEOMAGO-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 93.73 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	428.51
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiophene_amino_C(7)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 75769648) is ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CC2Oc3ccc(C)cc3NC2=O)sc2c1CCCC2.

What is the InChIKey of ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is JYMJVEAFEOMAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-3-28-22(27)19-13-6-4-5-7-17(13)30-21(19)24-18(25)11-16-20(26)23-14-10-12(2)8-9-15(14)29-16/h8-10,16H,3-7,11H2,1-2H3,(H,23,26)(H,24,25).

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

ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[2-(6-methyl-3-oxo-4H-1,4-benzoxazin-2-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 75769648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).