ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate

C27H28ClNO3S — CID 153350205

About ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate

ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate (PubChem CID 153350205) has the molecular formula C27H28ClNO3S and a molecular weight of 482.05 g/mol. Its IUPAC name is ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate.

Molecular Properties

• Compound Name: ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate
• PubChem CID: 153350205
• Molecular Formula: C27H28ClNO3S
• Molecular Weight: 482.05 g/mol
• Exact Mass: 481.15
• IUPAC Name: ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate
• SMILES: CC.COC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cc(Cl)sc2c1
• InChI: InChI=1S/C25H22ClNO3S.C2H6/c1-29-25(28)12-19-6-2-3-8-22(19)30-15-17-10-20(18-7-4-5-16(9-18)14-27)21-13-24(26)31-23(21)11-17;1-2/h2-11,13H,12,14-15,27H2,1H3;1-2H3
• InChIKey: ZSQXUNPOFWCGSV-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 61.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.05
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate?

The IUPAC name of ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate (CID 153350205) is ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate.

What is the SMILES notation for ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate?

The canonical SMILES for ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate is CC.COC(=O)Cc1ccccc1OCc1cc(-c2cccc(CN)c2)c2cc(Cl)sc2c1.

What is the InChIKey of ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate?

The InChIKey is ZSQXUNPOFWCGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClNO3S.C2H6/c1-29-25(28)12-19-6-2-3-8-22(19)30-15-17-10-20(18-7-4-5-16(9-18)14-27)21-13-24(26)31-23(21)11-17;1-2/h2-11,13H,12,14-15,27H2,1H3;1-2H3.

What are the key properties of ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate?

ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate has a molecular weight of 482.05 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-2-chloro-1-benzothiophen-6-yl]methoxy]phenyl]acetate is sourced from PubChem (CID 153350205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).