ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H31NO4S — CID 3620190

About ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3620190) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 3620190
• Molecular Formula: C24H31NO4S
• Molecular Weight: 429.58 g/mol
• Exact Mass: 429.20
• IUPAC Name: ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)C)sc2c1C(C)CCC2
• InChI: InChI=1S/C24H31NO4S/c1-6-28-24(27)22-21-16(5)8-7-9-19(21)30-23(22)25-20(26)13-29-18-12-15(4)10-11-17(18)14(2)3/h10-12,14,16H,6-9,13H2,1-5H3,(H,25,26)
• InChIKey: LLRPIJOGOXRGHR-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3620190) is ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

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

The canonical SMILES for ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COc2cc(C)ccc2C(C)C)sc2c1C(C)CCC2.

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

The InChIKey is LLRPIJOGOXRGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-6-28-24(27)22-21-16(5)8-7-9-19(21)30-23(22)25-20(26)13-29-18-12-15(4)10-11-17(18)14(2)3/h10-12,14,16H,6-9,13H2,1-5H3,(H,25,26).

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

ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 429.58 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3620190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).