ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C32H38N2O5S — CID 7905571

About ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 7905571) has the molecular formula C32H38N2O5S and a molecular weight of 562.73 g/mol. Its IUPAC name is ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 7905571
• Molecular Formula: C32H38N2O5S
• Molecular Weight: 562.73 g/mol
• Exact Mass: 562.25
• IUPAC Name: ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3c(CC)cccc3CC)cc2)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C32H38N2O5S/c1-6-21-10-9-11-22(7-2)28(21)33-29(35)20(5)39-24-15-13-23(14-16-24)30(36)34-31-27(32(37)38-8-3)25-17-12-19(4)18-26(25)40-31/h9-11,13-16,19-20H,6-8,12,17-18H2,1-5H3,(H,33,35)(H,34,36)/t19-,20-/m1/s1
• InChIKey: XLXPOIKHJIONGQ-WOJBJXKFSA-N
• XLogP: 6.83
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.73
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 7905571) is ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)c2ccc(O[C@H](C)C(=O)Nc3c(CC)cccc3CC)cc2)sc2c1CC[C@@H](C)C2.

What is the InChIKey of ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is XLXPOIKHJIONGQ-WOJBJXKFSA-N. The full InChI is InChI=1S/C32H38N2O5S/c1-6-21-10-9-11-22(7-2)28(21)33-29(35)20(5)39-24-15-13-23(14-16-24)30(36)34-31-27(32(37)38-8-3)25-17-12-19(4)18-26(25)40-31/h9-11,13-16,19-20H,6-8,12,17-18H2,1-5H3,(H,33,35)(H,34,36)/t19-,20-/m1/s1.

What are the key properties of ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 562.73 g/mol, XLogP of 6.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-2-[[4-[(2R)-1-(2,6-diethylanilino)-1-oxopropan-2-yl]oxybenzoyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 7905571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).