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

C27H25NO3S — CID 54556667

IUPAC1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)cc1-c1ccc(O)cc1)c1csc2ccccc12
InChIInChI=1S/C27H25NO3S/c29-20-9-7-19(8-10-20)24-17-21(31-16-15-28-13-3-4-14-28)11-12-23(24)27(30)25-18-32-26-6-2-1-5-22(25)26/h1-2,5-12,17-18,29H,3-4,13-16H2
InChIKeyZNQLFQZGZKOLDY-UHFFFAOYSA-N
MW443.57 g/mol
LogP5.98
Rot. Bonds7

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

1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (PubChem CID 54556667) has the molecular formula C27H25NO3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
PubChem CID54556667
Molecular FormulaC27H25NO3S
Molecular Weight443.57 g/mol
Exact Mass443.16
IUPAC Name1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCN2CCCC2)cc1-c1ccc(O)cc1)c1csc2ccccc12
InChIInChI=1S/C27H25NO3S/c29-20-9-7-19(8-10-20)24-17-21(31-16-15-28-13-3-4-14-28)11-12-23(24)27(30)25-18-32-26-6-2-1-5-22(25)26/h1-2,5-12,17-18,29H,3-4,13-16H2
InChIKeyZNQLFQZGZKOLDY-UHFFFAOYSA-N
XLogP5.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.57
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

bis[2-[6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 142717327
[2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]methanone
CID 23294089
[4-(2-piperidin-1-ylethoxy)phenyl]-[3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]naphthalen-2-yl]methanone
CID 10840369
bis[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methanone;oxalic acid
CID 157355885
4-[[2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-benzothiophen-3-yl]methyl]phenol
CID 18318461
[4-(2-pyrrolidin-1-ylethoxy)phenyl]-[2-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]-1-benzothiophen-3-yl]methanone
CID 21183030
[4-[3-[4-(2-pyrrolidin-1-ylethoxy)benzoyl]-1-benzothiophen-2-yl]phenyl] benzoate
CID 22753363
[2-(4-aminophenyl)-1-benzothiophen-3-yl]-[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone
CID 22462724
bis([6-hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone);dihydrochloride
CID 173469458
1-(1-benzothiophen-3-yl)-4-piperidin-1-ylbutan-1-one
CID 3046060
1-[2-hydroxy-4-(2-piperidin-1-ylethoxy)phenyl]butan-1-one
CID 30266
2-(1-benzothiophen-3-ylamino)-4-methyl-5-(2-pyrrolidin-1-ylethoxy)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]phenol
CID 57210012

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The IUPAC name of 1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone (CID 54556667) is 1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for 1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The canonical SMILES for 1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is O=C(c1ccc(OCCN2CCCC2)cc1-c1ccc(O)cc1)c1csc2ccccc12.
What is the InChIKey of 1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
The InChIKey is ZNQLFQZGZKOLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3S/c29-20-9-7-19(8-10-20)24-17-21(31-16-15-28-13-3-4-14-28)11-12-23(24)27(30)25-18-32-26-6-2-1-5-22(25)26/h1-2,5-12,17-18,29H,3-4,13-16H2.
What are the key properties of 1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone?
1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone has a molecular weight of 443.57 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-3-yl-[2-(4-hydroxyphenyl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 54556667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).