ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate

C30H32N2O5S — CID 139561773

About ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate

ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate (PubChem CID 139561773) has the molecular formula C30H32N2O5S and a molecular weight of 532.66 g/mol. Its IUPAC name is ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate
• PubChem CID: 139561773
• Molecular Formula: C30H32N2O5S
• Molecular Weight: 532.66 g/mol
• Exact Mass: 532.20
• IUPAC Name: ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate
• SMILES: CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2)c2ccsc2c1
• InChI: InChI=1S/C30H32N2O5S/c1-5-35-28(33)17-22-8-6-7-9-26(22)36-19-20-14-25(24-11-13-38-27(24)15-20)21-10-12-31-23(16-21)18-32-29(34)37-30(2,3)4/h6-16H,5,17-19H2,1-4H3,(H,32,34)
• InChIKey: WKGNTCSCZJVEGN-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 86.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.66
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate?

The IUPAC name of ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate (CID 139561773) is ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate is CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(CNC(=O)OC(C)(C)C)c2)c2ccsc2c1.

What is the InChIKey of ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate?

The InChIKey is WKGNTCSCZJVEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O5S/c1-5-35-28(33)17-22-8-6-7-9-26(22)36-19-20-14-25(24-11-13-38-27(24)15-20)21-10-12-31-23(16-21)18-32-29(34)37-30(2,3)4/h6-16H,5,17-19H2,1-4H3,(H,32,34).

What are the key properties of ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate?

ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate has a molecular weight of 532.66 g/mol, XLogP of 6.67, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[[4-[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-pyridinyl]-1-benzothiophen-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 139561773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).