4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride

C27H28ClNO4S — CID 21253271

About 4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride

4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride (PubChem CID 21253271) has the molecular formula C27H28ClNO4S and a molecular weight of 498.04 g/mol. Its IUPAC name is 4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride.

Molecular Properties

• Compound Name: 4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
• PubChem CID: 21253271
• Molecular Formula: C27H28ClNO4S
• Molecular Weight: 498.04 g/mol
• Exact Mass: 497.14
• IUPAC Name: 4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride
• SMILES: COc1ccc2c(Oc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(O)cc3)sc2c1.Cl
• InChI: InChI=1S/C27H27NO4S.ClH/c1-30-23-12-13-24-25(18-23)33-27(19-4-6-20(29)7-5-19)26(24)32-22-10-8-21(9-11-22)31-17-16-28-14-2-3-15-28;/h4-13,18,29H,2-3,14-17H2,1H3;1H
• InChIKey: RAGYRBGJRKDKKT-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.04
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride?

The IUPAC name of 4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride (CID 21253271) is 4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride.

What is the SMILES notation for 4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride?

The canonical SMILES for 4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride is COc1ccc2c(Oc3ccc(OCCN4CCCC4)cc3)c(-c3ccc(O)cc3)sc2c1.Cl.

What is the InChIKey of 4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride?

The InChIKey is RAGYRBGJRKDKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO4S.ClH/c1-30-23-12-13-24-25(18-23)33-27(19-4-6-20(29)7-5-19)26(24)32-22-10-8-21(9-11-22)31-17-16-28-14-2-3-15-28;/h4-13,18,29H,2-3,14-17H2,1H3;1H.

What are the key properties of 4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride?

4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride has a molecular weight of 498.04 g/mol, XLogP of 6.97, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-methoxy-3-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]-1-benzothiophen-2-yl]phenol;hydrochloride is sourced from PubChem (CID 21253271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).