2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride

C27H28ClNO3S2 — CID 45259690

IUPAC2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride
SMILESCl.Oc1ccc(-c2sc3cc(O)ccc3c2Sc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C27H27NO3S2.ClH/c29-20-6-4-19(5-7-20)26-27(24-13-8-21(30)18-25(24)33-26)32-23-11-9-22(10-12-23)31-17-16-28-14-2-1-3-15-28;/h4-13,18,29-30H,1-3,14-17H2;1H
InChIKeyMDQPNBRWTFHQEJ-UHFFFAOYSA-N
MW514.11 g/mol
LogP7.42
Rot. Bonds7

About 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride

2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride (PubChem CID 45259690) has the molecular formula C27H28ClNO3S2 and a molecular weight of 514.11 g/mol. Its IUPAC name is 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride.

Molecular Properties

Compound Name2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride
PubChem CID45259690
Molecular FormulaC27H28ClNO3S2
Molecular Weight514.11 g/mol
Exact Mass513.12
IUPAC Name2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride
SMILESCl.Oc1ccc(-c2sc3cc(O)ccc3c2Sc2ccc(OCCN3CCCCC3)cc2)cc1
InChIInChI=1S/C27H27NO3S2.ClH/c29-20-6-4-19(5-7-20)26-27(24-13-8-21(30)18-25(24)33-26)32-23-11-9-22(10-12-23)31-17-16-28-14-2-1-3-15-28;/h4-13,18,29-30H,1-3,14-17H2;1H
InChIKeyMDQPNBRWTFHQEJ-UHFFFAOYSA-N
XLogP7.42
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.11
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride?
The IUPAC name of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride (CID 45259690) is 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride.
What is the SMILES notation for 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride?
The canonical SMILES for 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride is Cl.Oc1ccc(-c2sc3cc(O)ccc3c2Sc2ccc(OCCN3CCCCC3)cc2)cc1.
What is the InChIKey of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride?
The InChIKey is MDQPNBRWTFHQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3S2.ClH/c29-20-6-4-19(5-7-20)26-27(24-13-8-21(30)18-25(24)33-26)32-23-11-9-22(10-12-23)31-17-16-28-14-2-1-3-15-28;/h4-13,18,29-30H,1-3,14-17H2;1H.
What are the key properties of 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride?
2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride has a molecular weight of 514.11 g/mol, XLogP of 7.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]sulfanyl-1-benzothiophen-6-ol;hydrochloride is sourced from PubChem (CID 45259690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).