ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

C26H29NO4S — CID 156724985

About ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate

ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (PubChem CID 156724985) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• PubChem CID: 156724985
• Molecular Formula: C26H29NO4S
• Molecular Weight: 451.59 g/mol
• Exact Mass: 451.18
• IUPAC Name: ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
• SMILES: CC.COC(=O)Cc1ccccc1OCc1cc(-c2csc(C(C)N)c2)c2occc2c1
• InChI: InChI=1S/C24H23NO4S.C2H6/c1-15(25)22-11-19(14-30-22)20-10-16(9-18-7-8-28-24(18)20)13-29-21-6-4-3-5-17(21)12-23(26)27-2;1-2/h3-11,14-15H,12-13,25H2,1-2H3;1-2H3
• InChIKey: SRJSJDLVDFOZCT-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 74.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.59
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The IUPAC name of ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate (CID 156724985) is ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is CC.COC(=O)Cc1ccccc1OCc1cc(-c2csc(C(C)N)c2)c2occc2c1.

What is the InChIKey of ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

The InChIKey is SRJSJDLVDFOZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO4S.C2H6/c1-15(25)22-11-19(14-30-22)20-10-16(9-18-7-8-28-24(18)20)13-29-21-6-4-3-5-17(21)12-23(26)27-2;1-2/h3-11,14-15H,12-13,25H2,1-2H3;1-2H3.

What are the key properties of ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate?

ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate has a molecular weight of 451.59 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[2-[[7-[5-(1-aminoethyl)thiophen-3-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 156724985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).