1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate

C34H39NO6S — CID 146249580

About 1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate

1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate (PubChem CID 146249580) has the molecular formula C34H39NO6S and a molecular weight of 589.75 g/mol. Its IUPAC name is 1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: 1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate
• PubChem CID: 146249580
• Molecular Formula: C34H39NO6S
• Molecular Weight: 589.75 g/mol
• Exact Mass: 589.25
• IUPAC Name: 1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate
• SMILES: COCC(C)OC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2sccc2c1
• InChI: InChI=1S/C34H39NO6S/c1-22-10-11-27(18-31(36)40-23(2)20-38-6)30(14-22)39-21-25-16-28-12-13-42-32(28)29(17-25)26-9-7-8-24(15-26)19-35-33(37)41-34(3,4)5/h7-17,23H,18-21H2,1-6H3,(H,35,37)
• InChIKey: GNBGOAATRSWPMC-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.75
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate?

The IUPAC name of 1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate (CID 146249580) is 1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate.

What is the SMILES notation for 1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate?

The canonical SMILES for 1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate is COCC(C)OC(=O)Cc1ccc(C)cc1OCc1cc(-c2cccc(CNC(=O)OC(C)(C)C)c2)c2sccc2c1.

What is the InChIKey of 1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate?

The InChIKey is GNBGOAATRSWPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39NO6S/c1-22-10-11-27(18-31(36)40-23(2)20-38-6)30(14-22)39-21-25-16-28-12-13-42-32(28)29(17-25)26-9-7-8-24(15-26)19-35-33(37)41-34(3,4)5/h7-17,23H,18-21H2,1-6H3,(H,35,37).

What are the key properties of 1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate?

1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate has a molecular weight of 589.75 g/mol, XLogP of 7.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxypropan-2-yl 2-[4-methyl-2-[[7-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-1-benzothiophen-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 146249580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).