bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

C53H48N2O7S2 — CID 142717327

IUPACbis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)cc1-c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)c1ccc(OCCN2CCCC2)cc1-c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C53H48N2O7S2/c56-35-9-5-33(6-10-35)52-49(43-17-13-37(58)29-47(43)63-52)45-31-39(61-27-25-54-21-1-2-22-54)15-19-41(45)51(60)42-20-16-40(62-28-26-55-23-3-4-24-55)32-46(42)50-44-18-14-38(59)30-48(44)64-53(50)34-7-11-36(57)12-8-34/h5-20,29-32,56-59H,1-4,21-28H2
InChIKeyMCGQUIKUFZPBAA-UHFFFAOYSA-N
MW889.11 g/mol
LogP11.79
Rot. Bonds14

About bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone

bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (PubChem CID 142717327) has the molecular formula C53H48N2O7S2 and a molecular weight of 889.11 g/mol. Its IUPAC name is bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Namebis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
PubChem CID142717327
Molecular FormulaC53H48N2O7S2
Molecular Weight889.11 g/mol
Exact Mass888.29
IUPAC Namebis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)cc1-c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)c1ccc(OCCN2CCCC2)cc1-c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIInChI=1S/C53H48N2O7S2/c56-35-9-5-33(6-10-35)52-49(43-17-13-37(58)29-47(43)63-52)45-31-39(61-27-25-54-21-1-2-22-54)15-19-41(45)51(60)42-20-16-40(62-28-26-55-23-3-4-24-55)32-46(42)50-44-18-14-38(59)30-48(44)64-53(50)34-7-11-36(57)12-8-34/h5-20,29-32,56-59H,1-4,21-28H2
InChIKeyMCGQUIKUFZPBAA-UHFFFAOYSA-N
XLogP11.79
TPSA122.93 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.11
LogP ≤ 511.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Related Compounds

2-(4-hydroxyphenyl)-3-[4-(2-piperidin-1-ylethoxy)phenyl]-1-benzothiophen-6-ol;hydrochloride
CID 70272731
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;phosphoric acid
CID 87443248
ethane;[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;propane
CID 142962762
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone phosphate
CID 56928528
[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone;methanesulfonic acid
CID 87430017
1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 54556667
[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 23294089
[2-(2-deuterio-4-hydroxyphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 90895814
[2-(4-ethylphenyl)-6-hydroxy-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 10791082
[4-[6-hydroxy-3-[4-(2-piperidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] 2-hydroxypropanoate
CID 67132403
2-(4-hydroxyphenyl)-3-[(piperidin-1-ylamino)-[4-(2-piperidin-1-ylethoxy)phenyl]methyl]-1-benzothiophen-6-ol
CID 59900453

Frequently Asked Questions

What is the IUPAC name of bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (CID 142717327) is bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is O=C(c1ccc(OCCN2CCCC2)cc1-c1c(-c2ccc(O)cc2)sc2cc(O)ccc12)c1ccc(OCCN2CCCC2)cc1-c1c(-c2ccc(O)cc2)sc2cc(O)ccc12.
What is the InChIKey of bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The InChIKey is MCGQUIKUFZPBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48N2O7S2/c56-35-9-5-33(6-10-35)52-49(43-17-13-37(58)29-47(43)63-52)45-31-39(61-27-25-54-21-1-2-22-54)15-19-41(45)51(60)42-20-16-40(62-28-26-55-23-3-4-24-55)32-46(42)50-44-18-14-38(59)30-48(44)64-53(50)34-7-11-36(57)12-8-34/h5-20,29-32,56-59H,1-4,21-28H2.
What are the key properties of bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone has a molecular weight of 889.11 g/mol, XLogP of 11.79, 14 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 142717327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).